[3-amino-1-(4-chloro-N-[1-(4,4-diethoxybutan-2-ylamino)-1-oxopropan-2-yl]anilino)-1-oxopropan-2-yl]carbamic acid

C21H33ClN4O6 — CID 69452739

IUPAC[3-amino-1-(4-chloro-N-[1-(4,4-diethoxybutan-2-ylamino)-1-oxopropan-2-yl]anilino)-1-oxopropan-2-yl]carbamic acid
SMILESCCOC(CC(C)NC(=O)C(C)N(C(=O)C(CN)NC(=O)O)c1ccc(Cl)cc1)OCC
InChIInChI=1S/C21H33ClN4O6/c1-5-31-18(32-6-2)11-13(3)24-19(27)14(4)26(16-9-7-15(22)8-10-16)20(28)17(12-23)25-21(29)30/h7-10,13-14,17-18,25H,5-6,11-12,23H2,1-4H3,(H,24,27)(H,29,30)
InChIKeyCXKCNJPUEFVYAJ-UHFFFAOYSA-N
MW472.97 g/mol
LogP1.95
Rot. Bonds13

About [3-amino-1-(4-chloro-N-[1-(4,4-diethoxybutan-2-ylamino)-1-oxopropan-2-yl]anilino)-1-oxopropan-2-yl]carbamic acid

[3-amino-1-(4-chloro-N-[1-(4,4-diethoxybutan-2-ylamino)-1-oxopropan-2-yl]anilino)-1-oxopropan-2-yl]carbamic acid (PubChem CID 69452739) has the molecular formula C21H33ClN4O6 and a molecular weight of 472.97 g/mol. Its IUPAC name is [3-amino-1-(4-chloro-N-[1-(4,4-diethoxybutan-2-ylamino)-1-oxopropan-2-yl]anilino)-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[3-amino-1-(4-chloro-N-[1-(4,4-diethoxybutan-2-ylamino)-1-oxopropan-2-yl]anilino)-1-oxopropan-2-yl]carbamic acid
PubChem CID69452739
Molecular FormulaC21H33ClN4O6
Molecular Weight472.97 g/mol
Exact Mass472.21
IUPAC Name[3-amino-1-(4-chloro-N-[1-(4,4-diethoxybutan-2-ylamino)-1-oxopropan-2-yl]anilino)-1-oxopropan-2-yl]carbamic acid
SMILESCCOC(CC(C)NC(=O)C(C)N(C(=O)C(CN)NC(=O)O)c1ccc(Cl)cc1)OCC
InChIInChI=1S/C21H33ClN4O6/c1-5-31-18(32-6-2)11-13(3)24-19(27)14(4)26(16-9-7-15(22)8-10-16)20(28)17(12-23)25-21(29)30/h7-10,13-14,17-18,25H,5-6,11-12,23H2,1-4H3,(H,24,27)(H,29,30)
InChIKeyCXKCNJPUEFVYAJ-UHFFFAOYSA-N
XLogP1.95
TPSA143.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.97
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[3-amino-1-[[1-[2,2-diethoxyethyl(methyl)amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
CID 69448240
[3-amino-1-[[1-[2,2-diethoxyethyl(ethyl)amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
CID 69452571
(2R)-N-[(2S)-butan-2-yl]-2-(4-chloro-N-methylsulfonylanilino)propanamide
CID 42587370
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[(2S)-pentan-2-yl]propanamide
CID 126414989
ethyl 2-[2-[(4-chlorobenzoyl)amino]propanoyl-methylamino]acetate
CID 171703685
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]butanamide
CID 132700122
ethyl N,N-bis(4-chlorophenyl)carbamate
CID 67612549
4-(4-chloro-N-ethylanilino)-3-methyl-4-oxobutanoic acid
CID 59823925
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-propanoylamino]propanamide
CID 100566703
4-(ethoxycarbonylamino)pentan-2-yl 4-chlorobenzoate
CID 122704702
N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(2-methylphenyl)methyl]butanamide
CID 100529168
2-[N-(3-aminopropyl)-4-methylanilino]-N-butan-2-ylpropanamide
CID 43318758

Frequently Asked Questions

What is the IUPAC name of [3-amino-1-(4-chloro-N-[1-(4,4-diethoxybutan-2-ylamino)-1-oxopropan-2-yl]anilino)-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [3-amino-1-(4-chloro-N-[1-(4,4-diethoxybutan-2-ylamino)-1-oxopropan-2-yl]anilino)-1-oxopropan-2-yl]carbamic acid (CID 69452739) is [3-amino-1-(4-chloro-N-[1-(4,4-diethoxybutan-2-ylamino)-1-oxopropan-2-yl]anilino)-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [3-amino-1-(4-chloro-N-[1-(4,4-diethoxybutan-2-ylamino)-1-oxopropan-2-yl]anilino)-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [3-amino-1-(4-chloro-N-[1-(4,4-diethoxybutan-2-ylamino)-1-oxopropan-2-yl]anilino)-1-oxopropan-2-yl]carbamic acid is CCOC(CC(C)NC(=O)C(C)N(C(=O)C(CN)NC(=O)O)c1ccc(Cl)cc1)OCC.
What is the InChIKey of [3-amino-1-(4-chloro-N-[1-(4,4-diethoxybutan-2-ylamino)-1-oxopropan-2-yl]anilino)-1-oxopropan-2-yl]carbamic acid?
The InChIKey is CXKCNJPUEFVYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33ClN4O6/c1-5-31-18(32-6-2)11-13(3)24-19(27)14(4)26(16-9-7-15(22)8-10-16)20(28)17(12-23)25-21(29)30/h7-10,13-14,17-18,25H,5-6,11-12,23H2,1-4H3,(H,24,27)(H,29,30).
What are the key properties of [3-amino-1-(4-chloro-N-[1-(4,4-diethoxybutan-2-ylamino)-1-oxopropan-2-yl]anilino)-1-oxopropan-2-yl]carbamic acid?
[3-amino-1-(4-chloro-N-[1-(4,4-diethoxybutan-2-ylamino)-1-oxopropan-2-yl]anilino)-1-oxopropan-2-yl]carbamic acid has a molecular weight of 472.97 g/mol, XLogP of 1.95, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-1-(4-chloro-N-[1-(4,4-diethoxybutan-2-ylamino)-1-oxopropan-2-yl]anilino)-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 69452739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).