2-[(2-chloroacetyl)-(1-phenylazetidin-3-yl)amino]-N-cyclohexyl-2-pyridin-3-ylacetamide

C24H29ClN4O2 — CID 168791171

IUPAC2-[(2-chloroacetyl)-(1-phenylazetidin-3-yl)amino]-N-cyclohexyl-2-pyridin-3-ylacetamide
SMILESO=C(NC1CCCCC1)C(c1cccnc1)N(C(=O)CCl)C1CN(c2ccccc2)C1
InChIInChI=1S/C24H29ClN4O2/c25-14-22(30)29(21-16-28(17-21)20-11-5-2-6-12-20)23(18-8-7-13-26-15-18)24(31)27-19-9-3-1-4-10-19/h2,5-8,11-13,15,19,21,23H,1,3-4,9-10,14,16-17H2,(H,27,31)
InChIKeyHANSHQMCQLOZIT-UHFFFAOYSA-N
MW440.98 g/mol
LogP3.53
Rot. Bonds7

About 2-[(2-chloroacetyl)-(1-phenylazetidin-3-yl)amino]-N-cyclohexyl-2-pyridin-3-ylacetamide

2-[(2-chloroacetyl)-(1-phenylazetidin-3-yl)amino]-N-cyclohexyl-2-pyridin-3-ylacetamide (PubChem CID 168791171) has the molecular formula C24H29ClN4O2 and a molecular weight of 440.98 g/mol. Its IUPAC name is 2-[(2-chloroacetyl)-(1-phenylazetidin-3-yl)amino]-N-cyclohexyl-2-pyridin-3-ylacetamide.

Molecular Properties

Compound Name2-[(2-chloroacetyl)-(1-phenylazetidin-3-yl)amino]-N-cyclohexyl-2-pyridin-3-ylacetamide
PubChem CID168791171
Molecular FormulaC24H29ClN4O2
Molecular Weight440.98 g/mol
Exact Mass440.20
IUPAC Name2-[(2-chloroacetyl)-(1-phenylazetidin-3-yl)amino]-N-cyclohexyl-2-pyridin-3-ylacetamide
SMILESO=C(NC1CCCCC1)C(c1cccnc1)N(C(=O)CCl)C1CN(c2ccccc2)C1
InChIInChI=1S/C24H29ClN4O2/c25-14-22(30)29(21-16-28(17-21)20-11-5-2-6-12-20)23(18-8-7-13-26-15-18)24(31)27-19-9-3-1-4-10-19/h2,5-8,11-13,15,19,21,23H,1,3-4,9-10,14,16-17H2,(H,27,31)
InChIKeyHANSHQMCQLOZIT-UHFFFAOYSA-N
XLogP3.53
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.98
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(3-chloro-N-(2-chloroacetyl)anilino)-N-cyclohexyl-2-pyridin-3-ylacetamide
CID 92534555
2-[(2-chloroacetyl)-[(2-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-pyridin-3-ylacetamide
CID 4642657
2-[(4-tert-butylmorpholin-2-yl)methyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-pyridin-3-ylacetamide
CID 168791217
2-[(2-chloroacetyl)-[2-(3-chlorophenyl)ethyl]amino]-N-cyclohexyl-2-pyridin-3-ylacetamide
CID 162533663
2-[(2-chloroacetyl)-cyclohexylamino]-2-(4-chlorophenyl)-N-cyclohexylacetamide
CID 3441709
N-benzyl-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]but-2-ynamide
CID 166632953
2-[(2-chloroacetyl)-cyclopentylamino]-N-cyclohexyl-2-(4-methylphenyl)acetamide
CID 4276966
2-[(2-chloroacetyl)-cyclopentylamino]-N-cycloheptyl-2-(4-fluorophenyl)acetamide
CID 3506765
2-[(2-chloroacetyl)-cyclohexylamino]-N-cyclohexyl-2-(4-fluorophenyl)acetamide
CID 4688301
3-(cyclohexylamino)-3-oxo-2-pyridin-3-ylpropanoic acid
CID 91593351
N-butyl-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pentanamide
CID 163155340
N-[2-[benzyl-[2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]amino]-2-oxoethyl]furan-2-carboxamide
CID 3211636

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloroacetyl)-(1-phenylazetidin-3-yl)amino]-N-cyclohexyl-2-pyridin-3-ylacetamide?
The IUPAC name of 2-[(2-chloroacetyl)-(1-phenylazetidin-3-yl)amino]-N-cyclohexyl-2-pyridin-3-ylacetamide (CID 168791171) is 2-[(2-chloroacetyl)-(1-phenylazetidin-3-yl)amino]-N-cyclohexyl-2-pyridin-3-ylacetamide.
What is the SMILES notation for 2-[(2-chloroacetyl)-(1-phenylazetidin-3-yl)amino]-N-cyclohexyl-2-pyridin-3-ylacetamide?
The canonical SMILES for 2-[(2-chloroacetyl)-(1-phenylazetidin-3-yl)amino]-N-cyclohexyl-2-pyridin-3-ylacetamide is O=C(NC1CCCCC1)C(c1cccnc1)N(C(=O)CCl)C1CN(c2ccccc2)C1.
What is the InChIKey of 2-[(2-chloroacetyl)-(1-phenylazetidin-3-yl)amino]-N-cyclohexyl-2-pyridin-3-ylacetamide?
The InChIKey is HANSHQMCQLOZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O2/c25-14-22(30)29(21-16-28(17-21)20-11-5-2-6-12-20)23(18-8-7-13-26-15-18)24(31)27-19-9-3-1-4-10-19/h2,5-8,11-13,15,19,21,23H,1,3-4,9-10,14,16-17H2,(H,27,31).
What are the key properties of 2-[(2-chloroacetyl)-(1-phenylazetidin-3-yl)amino]-N-cyclohexyl-2-pyridin-3-ylacetamide?
2-[(2-chloroacetyl)-(1-phenylazetidin-3-yl)amino]-N-cyclohexyl-2-pyridin-3-ylacetamide has a molecular weight of 440.98 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloroacetyl)-(1-phenylazetidin-3-yl)amino]-N-cyclohexyl-2-pyridin-3-ylacetamide is sourced from PubChem (CID 168791171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).