2-[2-(3-chlorophenyl)ethyl]-1-cyano-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine

C22H29ClN6O2 — CID 20690490

IUPAC2-[2-(3-chlorophenyl)ethyl]-1-cyano-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
SMILESN#CN/C(=N\CCc1cccc(Cl)c1)NC1CCCCN(CC(=O)N2CCCC2)C1=O
InChIInChI=1S/C22H29ClN6O2/c23-18-7-5-6-17(14-18)9-10-25-22(26-16-24)27-19-8-1-2-13-29(21(19)31)15-20(30)28-11-3-4-12-28/h5-7,14,19H,1-4,8-13,15H2,(H2,25,26,27)
InChIKeyXXIOMIUTQKFYAT-UHFFFAOYSA-N
MW444.97 g/mol
LogP1.90
Rot. Bonds6

About 2-[2-(3-chlorophenyl)ethyl]-1-cyano-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine

2-[2-(3-chlorophenyl)ethyl]-1-cyano-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine (PubChem CID 20690490) has the molecular formula C22H29ClN6O2 and a molecular weight of 444.97 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)ethyl]-1-cyano-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)ethyl]-1-cyano-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
PubChem CID20690490
Molecular FormulaC22H29ClN6O2
Molecular Weight444.97 g/mol
Exact Mass444.20
IUPAC Name2-[2-(3-chlorophenyl)ethyl]-1-cyano-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
SMILESN#CN/C(=N\CCc1cccc(Cl)c1)NC1CCCCN(CC(=O)N2CCCC2)C1=O
InChIInChI=1S/C22H29ClN6O2/c23-18-7-5-6-17(14-18)9-10-25-22(26-16-24)27-19-8-1-2-13-29(21(19)31)15-20(30)28-11-3-4-12-28/h5-7,14,19H,1-4,8-13,15H2,(H2,25,26,27)
InChIKeyXXIOMIUTQKFYAT-UHFFFAOYSA-N
XLogP1.90
TPSA100.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.97
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-cyano-2-[2-(3-methylsulfanylphenyl)ethyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CID 20690755
2-[2-(4-bromophenyl)ethyl]-1-cyano-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CID 59969722
1-cyano-2-[2-(2-ethoxyphenyl)ethyl]-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CID 59969785
1-cyano-2-[(4-methoxyphenyl)methyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CID 20690863
3-[[(cyanoamino)-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]amino]-N-[1-[2-(1-methoxyethenyl)phenyl]prop-1-en-2-yl]propanamide
CID 72610079
1-(4-chlorophenyl)-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea
CID 22945861
1-(2-chlorophenyl)-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea
CID 22945833
1-(8-aminonaphthalen-2-yl)-3-cyano-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CID 20690560
1-(azepan-1-yl)-2-[2-(3-chlorophenyl)ethylamino]ethanone
CID 109006698
1-(4-benzylpiperazin-1-yl)-2-bromoethanone;2-[1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(3-methylphenyl)guanidine
CID 158786312
3-(3-chlorophenyl)-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]propanamide
CID 108922236
2-methyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]benzamide
CID 59873509

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)ethyl]-1-cyano-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine?
The IUPAC name of 2-[2-(3-chlorophenyl)ethyl]-1-cyano-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine (CID 20690490) is 2-[2-(3-chlorophenyl)ethyl]-1-cyano-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine.
What is the SMILES notation for 2-[2-(3-chlorophenyl)ethyl]-1-cyano-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine?
The canonical SMILES for 2-[2-(3-chlorophenyl)ethyl]-1-cyano-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine is N#CN/C(=N\CCc1cccc(Cl)c1)NC1CCCCN(CC(=O)N2CCCC2)C1=O.
What is the InChIKey of 2-[2-(3-chlorophenyl)ethyl]-1-cyano-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine?
The InChIKey is XXIOMIUTQKFYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN6O2/c23-18-7-5-6-17(14-18)9-10-25-22(26-16-24)27-19-8-1-2-13-29(21(19)31)15-20(30)28-11-3-4-12-28/h5-7,14,19H,1-4,8-13,15H2,(H2,25,26,27).
What are the key properties of 2-[2-(3-chlorophenyl)ethyl]-1-cyano-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine?
2-[2-(3-chlorophenyl)ethyl]-1-cyano-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine has a molecular weight of 444.97 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)ethyl]-1-cyano-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine is sourced from PubChem (CID 20690490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).