trans-(1S,2S)-2-(4-chlorophenyl)-N-[3-oxo-3-(prop-2-ynylamino)propyl]cyclopropane-1-carboxamide

C16H17ClN2O2 — CID 95307240

IUPACtrans-(1S,2S)-2-(4-chlorophenyl)-N-[3-oxo-3-(prop-2-ynylamino)propyl]cyclopropane-1-carboxamide
SMILESC#CCNC(=O)CCNC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN2O2/c1-2-8-18-15(20)7-9-19-16(21)14-10-13(14)11-3-5-12(17)6-4-11/h1,3-6,13-14H,7-10H2,(H,18,20)(H,19,21)/t13-,14+/m1/s1
InChIKeyVUGCHINDAWHYPL-KGLIPLIRSA-N
MW304.78 g/mol
LogP1.70
Rot. Bonds6

About trans-(1S,2S)-2-(4-chlorophenyl)-N-[3-oxo-3-(prop-2-ynylamino)propyl]cyclopropane-1-carboxamide

trans-(1S,2S)-2-(4-chlorophenyl)-N-[3-oxo-3-(prop-2-ynylamino)propyl]cyclopropane-1-carboxamide (PubChem CID 95307240) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is trans-(1S,2S)-2-(4-chlorophenyl)-N-[3-oxo-3-(prop-2-ynylamino)propyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(4-chlorophenyl)-N-[3-oxo-3-(prop-2-ynylamino)propyl]cyclopropane-1-carboxamide
PubChem CID95307240
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Nametrans-(1S,2S)-2-(4-chlorophenyl)-N-[3-oxo-3-(prop-2-ynylamino)propyl]cyclopropane-1-carboxamide
SMILESC#CCNC(=O)CCNC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN2O2/c1-2-8-18-15(20)7-9-19-16(21)14-10-13(14)11-3-5-12(17)6-4-11/h1,3-6,13-14H,7-10H2,(H,18,20)(H,19,21)/t13-,14+/m1/s1
InChIKeyVUGCHINDAWHYPL-KGLIPLIRSA-N
XLogP1.70
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,2R)-2-(4-chlorophenyl)-N-[3-oxo-3-(pyridin-4-ylamino)propyl]cyclopropane-1-carboxamide
CID 95299100
methyl 3-[[(1S,2R)-2-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]propanoate
CID 95245166
trans-(1S,2S)-N-[(4-chlorophenyl)methyl]-2-phenylcyclopropane-1-carboxamide
CID 887980
methyl 3-[[(1S,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]amino]propanoate
CID 95271586
2-(3,4-difluorophenyl)-N-[2-(methylamino)ethyl]cyclopropane-1-carboxamide
CID 119503198
2-(4-chlorophenyl)-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]cyclopropane-1-carboxamide
CID 19332081
trans-(1R,2R)-2-(4-chlorophenyl)-N-[(6-methyl-3-pyridinyl)methyl]cyclopropane-1-carboxamide
CID 95615188
2-(4-chlorophenyl)-N-[(1-ethylpyrazol-3-yl)methyl]cyclopropane-1-carboxamide
CID 19331083
2-(4-chlorophenyl)-N-[3-(4-chloropyrazol-1-yl)propyl]cyclopropane-1-carboxamide
CID 19330296
trans-(1S,2S)-2-(4-fluorophenyl)-N-[3-[(6-methyl-2-pyridinyl)amino]-3-oxopropyl]cyclopropane-1-carboxamide
CID 94811747
2-(3-chlorophenyl)-N-[2-(methylamino)ethyl]cyclopropane-1-carboxamide
CID 119501592
2-(4-chlorophenyl)-N-(3-pyrazol-1-ylpropyl)cyclopropane-1-carboxamide
CID 19332301

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(4-chlorophenyl)-N-[3-oxo-3-(prop-2-ynylamino)propyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-(4-chlorophenyl)-N-[3-oxo-3-(prop-2-ynylamino)propyl]cyclopropane-1-carboxamide (CID 95307240) is trans-(1S,2S)-2-(4-chlorophenyl)-N-[3-oxo-3-(prop-2-ynylamino)propyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-(4-chlorophenyl)-N-[3-oxo-3-(prop-2-ynylamino)propyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-(4-chlorophenyl)-N-[3-oxo-3-(prop-2-ynylamino)propyl]cyclopropane-1-carboxamide is C#CCNC(=O)CCNC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of trans-(1S,2S)-2-(4-chlorophenyl)-N-[3-oxo-3-(prop-2-ynylamino)propyl]cyclopropane-1-carboxamide?
The InChIKey is VUGCHINDAWHYPL-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-2-8-18-15(20)7-9-19-16(21)14-10-13(14)11-3-5-12(17)6-4-11/h1,3-6,13-14H,7-10H2,(H,18,20)(H,19,21)/t13-,14+/m1/s1.
What are the key properties of trans-(1S,2S)-2-(4-chlorophenyl)-N-[3-oxo-3-(prop-2-ynylamino)propyl]cyclopropane-1-carboxamide?
trans-(1S,2S)-2-(4-chlorophenyl)-N-[3-oxo-3-(prop-2-ynylamino)propyl]cyclopropane-1-carboxamide has a molecular weight of 304.78 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(4-chlorophenyl)-N-[3-oxo-3-(prop-2-ynylamino)propyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 95307240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).