2-chloro-N-[3-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]phenyl]benzamide

C22H20ClN3O3 — CID 7912001

IUPAC2-chloro-N-[3-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]phenyl]benzamide
SMILESN#C/C(=C\c1cccc(NC(=O)c2ccccc2Cl)c1)C(=O)NC[C@H]1CCCO1
InChIInChI=1S/C22H20ClN3O3/c23-20-9-2-1-8-19(20)22(28)26-17-6-3-5-15(12-17)11-16(13-24)21(27)25-14-18-7-4-10-29-18/h1-3,5-6,8-9,11-12,18H,4,7,10,14H2,(H,25,27)(H,26,28)/b16-11+/t18-/m1/s1
InChIKeyMSQSOZCBVVQAEA-QIPHDZALSA-N
MW409.87 g/mol
LogP3.79
Rot. Bonds6

About 2-chloro-N-[3-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]phenyl]benzamide

2-chloro-N-[3-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]phenyl]benzamide (PubChem CID 7912001) has the molecular formula C22H20ClN3O3 and a molecular weight of 409.87 g/mol. Its IUPAC name is 2-chloro-N-[3-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]phenyl]benzamide
PubChem CID7912001
Molecular FormulaC22H20ClN3O3
Molecular Weight409.87 g/mol
Exact Mass409.12
IUPAC Name2-chloro-N-[3-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]phenyl]benzamide
SMILESN#C/C(=C\c1cccc(NC(=O)c2ccccc2Cl)c1)C(=O)NC[C@H]1CCCO1
InChIInChI=1S/C22H20ClN3O3/c23-20-9-2-1-8-19(20)22(28)26-17-6-3-5-15(12-17)11-16(13-24)21(27)25-14-18-7-4-10-29-18/h1-3,5-6,8-9,11-12,18H,4,7,10,14H2,(H,25,27)(H,26,28)/b16-11+/t18-/m1/s1
InChIKeyMSQSOZCBVVQAEA-QIPHDZALSA-N
XLogP3.79
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide
CID 2369962
(E)-2-cyano-3-(3-hydroxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 768200
2-cyano-3-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 3118609
2-chloro-N-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]benzamide
CID 26256690
2-chloro-N-[3-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl]benzamide
CID 7911773
(E)-2-cyano-3-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 7911985
(Z)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 674857
2-cyano-N-(oxolan-2-ylmethyl)-3-pyridin-4-ylprop-2-enamide
CID 3743804
2-chloro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 668841
(E)-3-[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 41200759
2-cyano-N-(oxolan-2-ylmethyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 3118606
2-chloro-N-[3-[(E)-2-cyano-4,4-dimethyl-3-oxopent-1-enyl]phenyl]benzamide
CID 7911600

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]phenyl]benzamide?
The IUPAC name of 2-chloro-N-[3-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]phenyl]benzamide (CID 7912001) is 2-chloro-N-[3-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]phenyl]benzamide is N#C/C(=C\c1cccc(NC(=O)c2ccccc2Cl)c1)C(=O)NC[C@H]1CCCO1.
What is the InChIKey of 2-chloro-N-[3-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]phenyl]benzamide?
The InChIKey is MSQSOZCBVVQAEA-QIPHDZALSA-N. The full InChI is InChI=1S/C22H20ClN3O3/c23-20-9-2-1-8-19(20)22(28)26-17-6-3-5-15(12-17)11-16(13-24)21(27)25-14-18-7-4-10-29-18/h1-3,5-6,8-9,11-12,18H,4,7,10,14H2,(H,25,27)(H,26,28)/b16-11+/t18-/m1/s1.
What are the key properties of 2-chloro-N-[3-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]phenyl]benzamide?
2-chloro-N-[3-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]phenyl]benzamide has a molecular weight of 409.87 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]phenyl]benzamide is sourced from PubChem (CID 7912001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).