5-[[2-(benzylcarbamoylamino)-3-methylbutanoyl]amino]-2-chloro-N,N-dimethylbenzamide

C22H27ClN4O3 — CID 55930943

IUPAC5-[[2-(benzylcarbamoylamino)-3-methylbutanoyl]amino]-2-chloro-N,N-dimethylbenzamide
SMILESCC(C)C(NC(=O)NCc1ccccc1)C(=O)Nc1ccc(Cl)c(C(=O)N(C)C)c1
InChIInChI=1S/C22H27ClN4O3/c1-14(2)19(26-22(30)24-13-15-8-6-5-7-9-15)20(28)25-16-10-11-18(23)17(12-16)21(29)27(3)4/h5-12,14,19H,13H2,1-4H3,(H,25,28)(H2,24,26,30)
InChIKeyAAZJVHOJNRSOCI-UHFFFAOYSA-N
MW430.94 g/mol
LogP3.50
Rot. Bonds7

About 5-[[2-(benzylcarbamoylamino)-3-methylbutanoyl]amino]-2-chloro-N,N-dimethylbenzamide

5-[[2-(benzylcarbamoylamino)-3-methylbutanoyl]amino]-2-chloro-N,N-dimethylbenzamide (PubChem CID 55930943) has the molecular formula C22H27ClN4O3 and a molecular weight of 430.94 g/mol. Its IUPAC name is 5-[[2-(benzylcarbamoylamino)-3-methylbutanoyl]amino]-2-chloro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name5-[[2-(benzylcarbamoylamino)-3-methylbutanoyl]amino]-2-chloro-N,N-dimethylbenzamide
PubChem CID55930943
Molecular FormulaC22H27ClN4O3
Molecular Weight430.94 g/mol
Exact Mass430.18
IUPAC Name5-[[2-(benzylcarbamoylamino)-3-methylbutanoyl]amino]-2-chloro-N,N-dimethylbenzamide
SMILESCC(C)C(NC(=O)NCc1ccccc1)C(=O)Nc1ccc(Cl)c(C(=O)N(C)C)c1
InChIInChI=1S/C22H27ClN4O3/c1-14(2)19(26-22(30)24-13-15-8-6-5-7-9-15)20(28)25-16-10-11-18(23)17(12-16)21(29)27(3)4/h5-12,14,19H,13H2,1-4H3,(H,25,28)(H2,24,26,30)
InChIKeyAAZJVHOJNRSOCI-UHFFFAOYSA-N
XLogP3.50
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(benzylcarbamoylamino)-N-[4-(cyanomethyl)phenyl]-3-methylbutanamide
CID 55544264
2-chloro-5-[(2-hydroxy-2-phenylacetyl)amino]-N,N-dimethylbenzamide
CID 111432348
2-chloro-5-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-N,N-dimethylbenzamide
CID 122132710
5-[(2-amino-3-methylbutanoyl)amino]-2-chloro-N,N-dimethylbenzamide;hydrochloride
CID 119286908
2-(benzylcarbamoylamino)-N-[2-(4-chlorophenyl)ethyl]-3-methylbutanamide
CID 55544274
2-(benzylcarbamoylamino)-3-methyl-N-[2-(methylamino)ethyl]butanamide
CID 119502329
2-(benzylcarbamoylamino)-N-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylbutanamide
CID 55577235
2-(benzylcarbamoylamino)-N-(3-hydroxypropyl)-3-methylbutanamide
CID 78854431
2-(benzylcarbamoylamino)-N-[(3-bromophenyl)methyl]-3-methylbutanamide
CID 55596529
N-(2-anilino-2-oxoethyl)-2-(benzylcarbamoylamino)-N,3-dimethylbutanamide
CID 55639339
methyl (2S)-2-(benzylcarbamoylamino)-3-methylbutanoate
CID 2002081
2-(benzylcarbamoylamino)-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-3-methylbutanamide
CID 86940023

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(benzylcarbamoylamino)-3-methylbutanoyl]amino]-2-chloro-N,N-dimethylbenzamide?
The IUPAC name of 5-[[2-(benzylcarbamoylamino)-3-methylbutanoyl]amino]-2-chloro-N,N-dimethylbenzamide (CID 55930943) is 5-[[2-(benzylcarbamoylamino)-3-methylbutanoyl]amino]-2-chloro-N,N-dimethylbenzamide.
What is the SMILES notation for 5-[[2-(benzylcarbamoylamino)-3-methylbutanoyl]amino]-2-chloro-N,N-dimethylbenzamide?
The canonical SMILES for 5-[[2-(benzylcarbamoylamino)-3-methylbutanoyl]amino]-2-chloro-N,N-dimethylbenzamide is CC(C)C(NC(=O)NCc1ccccc1)C(=O)Nc1ccc(Cl)c(C(=O)N(C)C)c1.
What is the InChIKey of 5-[[2-(benzylcarbamoylamino)-3-methylbutanoyl]amino]-2-chloro-N,N-dimethylbenzamide?
The InChIKey is AAZJVHOJNRSOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O3/c1-14(2)19(26-22(30)24-13-15-8-6-5-7-9-15)20(28)25-16-10-11-18(23)17(12-16)21(29)27(3)4/h5-12,14,19H,13H2,1-4H3,(H,25,28)(H2,24,26,30).
What are the key properties of 5-[[2-(benzylcarbamoylamino)-3-methylbutanoyl]amino]-2-chloro-N,N-dimethylbenzamide?
5-[[2-(benzylcarbamoylamino)-3-methylbutanoyl]amino]-2-chloro-N,N-dimethylbenzamide has a molecular weight of 430.94 g/mol, XLogP of 3.50, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(benzylcarbamoylamino)-3-methylbutanoyl]amino]-2-chloro-N,N-dimethylbenzamide is sourced from PubChem (CID 55930943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).