1-cyano-2-[(4-methoxyphenyl)methyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine

C22H30N6O3 — CID 20690863

IUPAC1-cyano-2-[(4-methoxyphenyl)methyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
SMILESCOc1ccc(C/N=C(\NC#N)NC2CCCCN(CC(=O)N3CCCC3)C2=O)cc1
InChIInChI=1S/C22H30N6O3/c1-31-18-9-7-17(8-10-18)14-24-22(25-16-23)26-19-6-2-3-13-28(21(19)30)15-20(29)27-11-4-5-12-27/h7-10,19H,2-6,11-15H2,1H3,(H2,24,25,26)
InChIKeyNLQFCIWMTWKYMW-UHFFFAOYSA-N
MW426.52 g/mol
LogP1.21
Rot. Bonds6

About 1-cyano-2-[(4-methoxyphenyl)methyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine

1-cyano-2-[(4-methoxyphenyl)methyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine (PubChem CID 20690863) has the molecular formula C22H30N6O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is 1-cyano-2-[(4-methoxyphenyl)methyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine.

Molecular Properties

Compound Name1-cyano-2-[(4-methoxyphenyl)methyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
PubChem CID20690863
Molecular FormulaC22H30N6O3
Molecular Weight426.52 g/mol
Exact Mass426.24
IUPAC Name1-cyano-2-[(4-methoxyphenyl)methyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
SMILESCOc1ccc(C/N=C(\NC#N)NC2CCCCN(CC(=O)N3CCCC3)C2=O)cc1
InChIInChI=1S/C22H30N6O3/c1-31-18-9-7-17(8-10-18)14-24-22(25-16-23)26-19-6-2-3-13-28(21(19)30)15-20(29)27-11-4-5-12-27/h7-10,19H,2-6,11-15H2,1H3,(H2,24,25,26)
InChIKeyNLQFCIWMTWKYMW-UHFFFAOYSA-N
XLogP1.21
TPSA110.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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-3-(4-methoxyphenyl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CID 20690861
2-[2-(3-chlorophenyl)ethyl]-1-cyano-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CID 20690490
1-cyano-2-[2-(3-methylsulfanylphenyl)ethyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CID 20690755
1-cyano-2-[2-(2-ethoxyphenyl)ethyl]-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CID 59969785
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-cyano-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 59969947
1-cyano-3-(4-methoxy-3-methylphenyl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CID 20690858
tert-butyl N-[(3R)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamate
CID 59969833
2-[(1H-indol-6-ylamino)-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedinitrile
CID 59049442
2-methyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]benzamide
CID 59873509
3-methoxy-N-[N-(4-methoxyphenyl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide
CID 20691018

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[(4-methoxyphenyl)methyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine?
The IUPAC name of 1-cyano-2-[(4-methoxyphenyl)methyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine (CID 20690863) is 1-cyano-2-[(4-methoxyphenyl)methyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine.
What is the SMILES notation for 1-cyano-2-[(4-methoxyphenyl)methyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine?
The canonical SMILES for 1-cyano-2-[(4-methoxyphenyl)methyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine is COc1ccc(C/N=C(\NC#N)NC2CCCCN(CC(=O)N3CCCC3)C2=O)cc1.
What is the InChIKey of 1-cyano-2-[(4-methoxyphenyl)methyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine?
The InChIKey is NLQFCIWMTWKYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O3/c1-31-18-9-7-17(8-10-18)14-24-22(25-16-23)26-19-6-2-3-13-28(21(19)30)15-20(29)27-11-4-5-12-27/h7-10,19H,2-6,11-15H2,1H3,(H2,24,25,26).
What are the key properties of 1-cyano-2-[(4-methoxyphenyl)methyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine?
1-cyano-2-[(4-methoxyphenyl)methyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine has a molecular weight of 426.52 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[(4-methoxyphenyl)methyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine is sourced from PubChem (CID 20690863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).