3-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoylamino]-N-pyridin-2-ylbenzamide

C21H19ClN4O2 — CID 95144985

IUPAC3-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoylamino]-N-pyridin-2-ylbenzamide
SMILESC[C@H](NC(=O)Nc1cccc(C(=O)Nc2ccccn2)c1)c1cccc(Cl)c1
InChIInChI=1S/C21H19ClN4O2/c1-14(15-6-4-8-17(22)12-15)24-21(28)25-18-9-5-7-16(13-18)20(27)26-19-10-2-3-11-23-19/h2-14H,1H3,(H,23,26,27)(H2,24,25,28)/t14-/m0/s1
InChIKeyKUXHNVAXYDHVJN-AWEZNQCLSA-N
MW394.86 g/mol
LogP4.87
Rot. Bonds5

About 3-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoylamino]-N-pyridin-2-ylbenzamide

3-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoylamino]-N-pyridin-2-ylbenzamide (PubChem CID 95144985) has the molecular formula C21H19ClN4O2 and a molecular weight of 394.86 g/mol. Its IUPAC name is 3-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoylamino]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name3-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoylamino]-N-pyridin-2-ylbenzamide
PubChem CID95144985
Molecular FormulaC21H19ClN4O2
Molecular Weight394.86 g/mol
Exact Mass394.12
IUPAC Name3-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoylamino]-N-pyridin-2-ylbenzamide
SMILESC[C@H](NC(=O)Nc1cccc(C(=O)Nc2ccccn2)c1)c1cccc(Cl)c1
InChIInChI=1S/C21H19ClN4O2/c1-14(15-6-4-8-17(22)12-15)24-21(28)25-18-9-5-7-16(13-18)20(27)26-19-10-2-3-11-23-19/h2-14H,1H3,(H,23,26,27)(H2,24,25,28)/t14-/m0/s1
InChIKeyKUXHNVAXYDHVJN-AWEZNQCLSA-N
XLogP4.87
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-N-[(1S)-1-phenylethyl]-1-N-pyridin-2-ylbenzene-1,3-dicarboxamide
CID 10958899
1-(3-chlorophenyl)-3-[(1R)-1-pyridin-2-ylethyl]urea
CID 41083408
1-[1-(3-chlorophenyl)ethyl]-3-(3-methylphenyl)urea
CID 47103423
1-[1-(3-bromophenyl)ethyl]-3-(3-chlorophenyl)urea
CID 60736658
N-[(1R)-1-(3-chlorophenyl)ethyl]pyridine-2-carboxamide
CID 26907996
N-[(1S)-1-(3-chlorophenyl)ethyl]pyridine-2-carboxamide
CID 26907997
3-[(3-bromobenzoyl)amino]-N-pyridin-2-ylbenzamide
CID 3548444
1-[(1R)-1-(3-chlorophenyl)ethyl]-3-(3-nitrophenyl)urea
CID 27869054
3-[(2-phenoxy-2-phenylacetyl)amino]-N-pyridin-2-ylbenzamide
CID 60617071
3-[(3-chlorobenzoyl)amino]-N-(4-methyl-2-pyridinyl)benzamide
CID 1040986
2-chloro-N-[(1R)-1-(3-chlorophenyl)ethyl]pyridine-3-carboxamide
CID 26908020
1-[(1R)-1-(3-chlorophenyl)ethyl]-3-(2,3,4,5,6-pentafluorophenyl)urea
CID 51944325

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoylamino]-N-pyridin-2-ylbenzamide?
The IUPAC name of 3-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoylamino]-N-pyridin-2-ylbenzamide (CID 95144985) is 3-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoylamino]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 3-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoylamino]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 3-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoylamino]-N-pyridin-2-ylbenzamide is C[C@H](NC(=O)Nc1cccc(C(=O)Nc2ccccn2)c1)c1cccc(Cl)c1.
What is the InChIKey of 3-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoylamino]-N-pyridin-2-ylbenzamide?
The InChIKey is KUXHNVAXYDHVJN-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H19ClN4O2/c1-14(15-6-4-8-17(22)12-15)24-21(28)25-18-9-5-7-16(13-18)20(27)26-19-10-2-3-11-23-19/h2-14H,1H3,(H,23,26,27)(H2,24,25,28)/t14-/m0/s1.
What are the key properties of 3-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoylamino]-N-pyridin-2-ylbenzamide?
3-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoylamino]-N-pyridin-2-ylbenzamide has a molecular weight of 394.86 g/mol, XLogP of 4.87, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoylamino]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 95144985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).