4-chloro-N-[(2S)-1-[[(2S)-1-cyanopropan-2-yl]-methylamino]-1-oxopropan-2-yl]benzamide

C15H18ClN3O2 — CID 96533988

IUPAC4-chloro-N-[(2S)-1-[[(2S)-1-cyanopropan-2-yl]-methylamino]-1-oxopropan-2-yl]benzamide
SMILESC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N(C)[C@@H](C)CC#N
InChIInChI=1S/C15H18ClN3O2/c1-10(8-9-17)19(3)15(21)11(2)18-14(20)12-4-6-13(16)7-5-12/h4-7,10-11H,8H2,1-3H3,(H,18,20)/t10-,11-/m0/s1
InChIKeyJIPZNVKNRYFMQB-QWRGUYRKSA-N
MW307.78 g/mol
LogP2.22
Rot. Bonds5

About 4-chloro-N-[(2S)-1-[[(2S)-1-cyanopropan-2-yl]-methylamino]-1-oxopropan-2-yl]benzamide

4-chloro-N-[(2S)-1-[[(2S)-1-cyanopropan-2-yl]-methylamino]-1-oxopropan-2-yl]benzamide (PubChem CID 96533988) has the molecular formula C15H18ClN3O2 and a molecular weight of 307.78 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-1-[[(2S)-1-cyanopropan-2-yl]-methylamino]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(2S)-1-[[(2S)-1-cyanopropan-2-yl]-methylamino]-1-oxopropan-2-yl]benzamide
PubChem CID96533988
Molecular FormulaC15H18ClN3O2
Molecular Weight307.78 g/mol
Exact Mass307.11
IUPAC Name4-chloro-N-[(2S)-1-[[(2S)-1-cyanopropan-2-yl]-methylamino]-1-oxopropan-2-yl]benzamide
SMILESC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N(C)[C@@H](C)CC#N
InChIInChI=1S/C15H18ClN3O2/c1-10(8-9-17)19(3)15(21)11(2)18-14(20)12-4-6-13(16)7-5-12/h4-7,10-11H,8H2,1-3H3,(H,18,20)/t10-,11-/m0/s1
InChIKeyJIPZNVKNRYFMQB-QWRGUYRKSA-N
XLogP2.22
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-chloro-N-[(2S)-1-[[(2S)-1-cyanopropan-2-yl]-methylamino]-1-oxopropan-2-yl]benzamide with MolForge

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Related Compounds

ethyl 2-[2-[(4-chlorobenzoyl)amino]propanoyl-methylamino]acetate
CID 171703685
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N-(1-cyanopropan-2-yl)-3,4-difluoro-N-methylbenzamide
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4-chloro-N-propan-2-ylbenzamide
CID 24045
1-(1-cyanopropan-2-yl)-3-(2,5-dichlorophenyl)-1-methylurea
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4-chloro-N-[1-[2-(2-methylpropanoylamino)ethylamino]-1-oxopropan-2-yl]benzamide
CID 112767742
3-amino-4-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzamide
CID 63221612
4-bromo-3-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzamide
CID 81005730
4-chloro-N-(3-methylbutan-2-yl)benzamide
CID 4263927
N-(1-cyanopropan-2-yl)-2-hydroxy-N-methyl-2-phenylacetamide
CID 103687130
N-(1-cyanopropan-2-yl)-4-fluoro-3-methoxy-N-methylbenzamide
CID 81005646
N-(1-bromopropan-2-yl)-4-chlorobenzamide
CID 114310647

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-1-[[(2S)-1-cyanopropan-2-yl]-methylamino]-1-oxopropan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[(2S)-1-[[(2S)-1-cyanopropan-2-yl]-methylamino]-1-oxopropan-2-yl]benzamide (CID 96533988) is 4-chloro-N-[(2S)-1-[[(2S)-1-cyanopropan-2-yl]-methylamino]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(2S)-1-[[(2S)-1-cyanopropan-2-yl]-methylamino]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(2S)-1-[[(2S)-1-cyanopropan-2-yl]-methylamino]-1-oxopropan-2-yl]benzamide is C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N(C)[C@@H](C)CC#N.
What is the InChIKey of 4-chloro-N-[(2S)-1-[[(2S)-1-cyanopropan-2-yl]-methylamino]-1-oxopropan-2-yl]benzamide?
The InChIKey is JIPZNVKNRYFMQB-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H18ClN3O2/c1-10(8-9-17)19(3)15(21)11(2)18-14(20)12-4-6-13(16)7-5-12/h4-7,10-11H,8H2,1-3H3,(H,18,20)/t10-,11-/m0/s1.
What are the key properties of 4-chloro-N-[(2S)-1-[[(2S)-1-cyanopropan-2-yl]-methylamino]-1-oxopropan-2-yl]benzamide?
4-chloro-N-[(2S)-1-[[(2S)-1-cyanopropan-2-yl]-methylamino]-1-oxopropan-2-yl]benzamide has a molecular weight of 307.78 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S)-1-[[(2S)-1-cyanopropan-2-yl]-methylamino]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 96533988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).