N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-(dimethylamino)phenyl]methyl-methylamino]acetamide

C20H23ClN6O — CID 40689971

IUPACN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-(dimethylamino)phenyl]methyl-methylamino]acetamide
SMILESCN(CC(=O)Nc1cc(Cl)ccc1-n1cncn1)Cc1ccc(N(C)C)cc1
InChIInChI=1S/C20H23ClN6O/c1-25(2)17-7-4-15(5-8-17)11-26(3)12-20(28)24-18-10-16(21)6-9-19(18)27-14-22-13-23-27/h4-10,13-14H,11-12H2,1-3H3,(H,24,28)
InChIKeyYGWJDNDSKOITAA-UHFFFAOYSA-N
MW398.90 g/mol
LogP3.06
Rot. Bonds7

About N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-(dimethylamino)phenyl]methyl-methylamino]acetamide

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-(dimethylamino)phenyl]methyl-methylamino]acetamide (PubChem CID 40689971) has the molecular formula C20H23ClN6O and a molecular weight of 398.90 g/mol. Its IUPAC name is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-(dimethylamino)phenyl]methyl-methylamino]acetamide.

Molecular Properties

Compound NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-(dimethylamino)phenyl]methyl-methylamino]acetamide
PubChem CID40689971
Molecular FormulaC20H23ClN6O
Molecular Weight398.90 g/mol
Exact Mass398.16
IUPAC NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-(dimethylamino)phenyl]methyl-methylamino]acetamide
SMILESCN(CC(=O)Nc1cc(Cl)ccc1-n1cncn1)Cc1ccc(N(C)C)cc1
InChIInChI=1S/C20H23ClN6O/c1-25(2)17-7-4-15(5-8-17)11-26(3)12-20(28)24-18-10-16(21)6-9-19(18)27-14-22-13-23-27/h4-10,13-14H,11-12H2,1-3H3,(H,24,28)
InChIKeyYGWJDNDSKOITAA-UHFFFAOYSA-N
XLogP3.06
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.90
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(4-methoxyphenyl)methyl-methylamino]acetamide
CID 8761278
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]acetamide
CID 46801652
2-[2-(4-chlorophenoxy)ethyl-methylamino]-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 27250200
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium
CID 8712458
2-[[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55354398
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[methyl(1-thiophen-2-ylethyl)amino]acetamide
CID 51281899
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[cyclopropyl(1-cyclopropylethyl)amino]acetamide
CID 43063375
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(ethylamino)butanamide
CID 62838457
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(ethylamino)propanamide
CID 62833924
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide
CID 16559003
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2,5-dichloroanilino)acetamide
CID 37474179
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 18200362

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-(dimethylamino)phenyl]methyl-methylamino]acetamide?
The IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-(dimethylamino)phenyl]methyl-methylamino]acetamide (CID 40689971) is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-(dimethylamino)phenyl]methyl-methylamino]acetamide.
What is the SMILES notation for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-(dimethylamino)phenyl]methyl-methylamino]acetamide?
The canonical SMILES for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-(dimethylamino)phenyl]methyl-methylamino]acetamide is CN(CC(=O)Nc1cc(Cl)ccc1-n1cncn1)Cc1ccc(N(C)C)cc1.
What is the InChIKey of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-(dimethylamino)phenyl]methyl-methylamino]acetamide?
The InChIKey is YGWJDNDSKOITAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O/c1-25(2)17-7-4-15(5-8-17)11-26(3)12-20(28)24-18-10-16(21)6-9-19(18)27-14-22-13-23-27/h4-10,13-14H,11-12H2,1-3H3,(H,24,28).
What are the key properties of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-(dimethylamino)phenyl]methyl-methylamino]acetamide?
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-(dimethylamino)phenyl]methyl-methylamino]acetamide has a molecular weight of 398.90 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-(dimethylamino)phenyl]methyl-methylamino]acetamide is sourced from PubChem (CID 40689971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).