bis(6-chloro-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine);bis(2-chloro-N-phenyl-N-propan-2-ylacetamide);bis(N-(3,4-dichlorophenyl)propanamide);bis(propan-2-yl N-phenylcarbamate)

C78H104Cl8N16O8 — CID 173369205

IUPACbis(6-chloro-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine);bis(2-chloro-N-phenyl-N-propan-2-ylacetamide);bis(N-(3,4-dichlorophenyl)propanamide);bis(propan-2-yl N-phenylcarbamate)
SMILESCC(C)N(C(=O)CCl)c1ccccc1.CC(C)N(C(=O)CCl)c1ccccc1.CC(C)Nc1nc(Cl)nc(NC(C)C)n1.CC(C)Nc1nc(Cl)nc(NC(C)C)n1.CC(C)OC(=O)Nc1ccccc1.CC(C)OC(=O)Nc1ccccc1.CCC(=O)Nc1ccc(Cl)c(Cl)c1.CCC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/2C11H14ClNO.2C10H13NO2.2C9H9Cl2NO.2C9H16ClN5/c2*1-9(2)13(11(14)8-12)10-6-4-3-5-7-10;2*1-8(2)13-10(12)11-9-6-4-3-5-7-9;2*1-2-9(13)12-6-3-4-7(10)8(11)5-6;2*1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h2*3-7,9H,8H2,1-2H3;2*3-8H,1-2H3,(H,11,12);2*3-5H,2H2,1H3,(H,12,13);2*5-6H,1-4H3,(H2,11,12,13,14,15)
InChIKeyZDPPQIHBDNOKNH-UHFFFAOYSA-N
MW1677.42 g/mol
LogP21.64
Rot. Bonds22

About bis(6-chloro-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine);bis(2-chloro-N-phenyl-N-propan-2-ylacetamide);bis(N-(3,4-dichlorophenyl)propanamide);bis(propan-2-yl N-phenylcarbamate)

bis(6-chloro-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine);bis(2-chloro-N-phenyl-N-propan-2-ylacetamide);bis(N-(3,4-dichlorophenyl)propanamide);bis(propan-2-yl N-phenylcarbamate) (PubChem CID 173369205) has the molecular formula C78H104Cl8N16O8 and a molecular weight of 1677.42 g/mol. Its IUPAC name is bis(6-chloro-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine);bis(2-chloro-N-phenyl-N-propan-2-ylacetamide);bis(N-(3,4-dichlorophenyl)propanamide);bis(propan-2-yl N-phenylcarbamate).

Molecular Properties

Compound Namebis(6-chloro-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine);bis(2-chloro-N-phenyl-N-propan-2-ylacetamide);bis(N-(3,4-dichlorophenyl)propanamide);bis(propan-2-yl N-phenylcarbamate)
PubChem CID173369205
Molecular FormulaC78H104Cl8N16O8
Molecular Weight1677.42 g/mol
Exact Mass1672.57
IUPAC Namebis(6-chloro-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine);bis(2-chloro-N-phenyl-N-propan-2-ylacetamide);bis(N-(3,4-dichlorophenyl)propanamide);bis(propan-2-yl N-phenylcarbamate)
SMILESCC(C)N(C(=O)CCl)c1ccccc1.CC(C)N(C(=O)CCl)c1ccccc1.CC(C)Nc1nc(Cl)nc(NC(C)C)n1.CC(C)Nc1nc(Cl)nc(NC(C)C)n1.CC(C)OC(=O)Nc1ccccc1.CC(C)OC(=O)Nc1ccccc1.CCC(=O)Nc1ccc(Cl)c(Cl)c1.CCC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/2C11H14ClNO.2C10H13NO2.2C9H9Cl2NO.2C9H16ClN5/c2*1-9(2)13(11(14)8-12)10-6-4-3-5-7-10;2*1-8(2)13-10(12)11-9-6-4-3-5-7-9;2*1-2-9(13)12-6-3-4-7(10)8(11)5-6;2*1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h2*3-7,9H,8H2,1-2H3;2*3-8H,1-2H3,(H,11,12);2*3-5H,2H2,1H3,(H,12,13);2*5-6H,1-4H3,(H2,11,12,13,14,15)
InChIKeyZDPPQIHBDNOKNH-UHFFFAOYSA-N
XLogP21.64
TPSA300.94 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001677.42
LogP ≤ 521.64
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

bis(2-chloro-N-phenyl-N-propan-2-ylacetamide);bis(N-(3,4-dichlorophenyl)propanamide)
CID 173369864
6-chloro-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine;propan-2-yl N-phenylcarbamate
CID 21455185
[(1S)-2,2,2-trichloro-1-(propan-2-yloxycarbonylamino)ethyl] N-(3,4-dichlorophenyl)carbamate
CID 163144407
[2,2,2-trichloro-1-(propan-2-yloxycarbonylamino)ethyl] N-(3,4-dichlorophenyl)carbamate
CID 71675444
N-[4-methyl-3-[[2-oxo-2-(N-propan-2-ylanilino)ethyl]amino]phenyl]propanamide
CID 55894113
N-(3,4-dichlorophenyl)-2-(N-ethylanilino)acetamide
CID 54808800
propan-2-yl 3-(3,4-dichloroanilino)-3-oxopropanoate
CID 131843684
[3-(ethoxycarbonylamino)phenyl] N-(3-methylphenyl)carbamate;[3-(ethoxycarbonylamino)phenyl] N-phenylcarbamate;[3-(methoxycarbonylamino)phenyl] N-(3-methylphenyl)carbamate;methyl N-(3,4-dichlorophenyl)carbamate;[3-(propan-2-yloxycarbonylamino)phenyl] N-ethyl-N-phenylcarbamate;propan-2-yl N-phenylcarbamate
CID 173164325
1-[3-(phenylcarbamoyl)-2-sulfanylideneimidazolidin-1-yl]propan-2-yl N-(3,4-dichlorophenyl)carbamate
CID 132767726
N-[4-(propan-2-ylamino)phenyl]propanamide
CID 43720685
N-[4-(3,4-dichloroanilino)phenyl]propanamide
CID 112989591
2-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethyl N-(3,4-dichlorophenyl)carbamate
CID 27378837

Frequently Asked Questions

What is the IUPAC name of bis(6-chloro-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine);bis(2-chloro-N-phenyl-N-propan-2-ylacetamide);bis(N-(3,4-dichlorophenyl)propanamide);bis(propan-2-yl N-phenylcarbamate)?
The IUPAC name of bis(6-chloro-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine);bis(2-chloro-N-phenyl-N-propan-2-ylacetamide);bis(N-(3,4-dichlorophenyl)propanamide);bis(propan-2-yl N-phenylcarbamate) (CID 173369205) is bis(6-chloro-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine);bis(2-chloro-N-phenyl-N-propan-2-ylacetamide);bis(N-(3,4-dichlorophenyl)propanamide);bis(propan-2-yl N-phenylcarbamate).
What is the SMILES notation for bis(6-chloro-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine);bis(2-chloro-N-phenyl-N-propan-2-ylacetamide);bis(N-(3,4-dichlorophenyl)propanamide);bis(propan-2-yl N-phenylcarbamate)?
The canonical SMILES for bis(6-chloro-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine);bis(2-chloro-N-phenyl-N-propan-2-ylacetamide);bis(N-(3,4-dichlorophenyl)propanamide);bis(propan-2-yl N-phenylcarbamate) is CC(C)N(C(=O)CCl)c1ccccc1.CC(C)N(C(=O)CCl)c1ccccc1.CC(C)Nc1nc(Cl)nc(NC(C)C)n1.CC(C)Nc1nc(Cl)nc(NC(C)C)n1.CC(C)OC(=O)Nc1ccccc1.CC(C)OC(=O)Nc1ccccc1.CCC(=O)Nc1ccc(Cl)c(Cl)c1.CCC(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of bis(6-chloro-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine);bis(2-chloro-N-phenyl-N-propan-2-ylacetamide);bis(N-(3,4-dichlorophenyl)propanamide);bis(propan-2-yl N-phenylcarbamate)?
The InChIKey is ZDPPQIHBDNOKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H14ClNO.2C10H13NO2.2C9H9Cl2NO.2C9H16ClN5/c2*1-9(2)13(11(14)8-12)10-6-4-3-5-7-10;2*1-8(2)13-10(12)11-9-6-4-3-5-7-9;2*1-2-9(13)12-6-3-4-7(10)8(11)5-6;2*1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h2*3-7,9H,8H2,1-2H3;2*3-8H,1-2H3,(H,11,12);2*3-5H,2H2,1H3,(H,12,13);2*5-6H,1-4H3,(H2,11,12,13,14,15).
What are the key properties of bis(6-chloro-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine);bis(2-chloro-N-phenyl-N-propan-2-ylacetamide);bis(N-(3,4-dichlorophenyl)propanamide);bis(propan-2-yl N-phenylcarbamate)?
bis(6-chloro-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine);bis(2-chloro-N-phenyl-N-propan-2-ylacetamide);bis(N-(3,4-dichlorophenyl)propanamide);bis(propan-2-yl N-phenylcarbamate) has a molecular weight of 1677.42 g/mol, XLogP of 21.64, 22 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-chloro-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine);bis(2-chloro-N-phenyl-N-propan-2-ylacetamide);bis(N-(3,4-dichlorophenyl)propanamide);bis(propan-2-yl N-phenylcarbamate) is sourced from PubChem (CID 173369205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).