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

C24H34N6O3 — CID 59969785

IUPAC1-cyano-2-[2-(2-ethoxyphenyl)ethyl]-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
SMILESCCOc1ccccc1CC/N=C(\NC#N)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O
InChIInChI=1S/C24H34N6O3/c1-2-33-21-11-4-3-9-19(21)12-13-26-24(27-18-25)28-20-10-5-6-16-30(23(20)32)17-22(31)29-14-7-8-15-29/h3-4,9,11,20H,2,5-8,10,12-17H2,1H3,(H2,26,27,28)/t20-/m0/s1
InChIKeyJSZZLRBWHQJCND-FQEVSTJZSA-N
MW454.58 g/mol
LogP1.65
Rot. Bonds8

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

1-cyano-2-[2-(2-ethoxyphenyl)ethyl]-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine (PubChem CID 59969785) has the molecular formula C24H34N6O3 and a molecular weight of 454.58 g/mol. Its IUPAC name is 1-cyano-2-[2-(2-ethoxyphenyl)ethyl]-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine.

Molecular Properties

Compound Name1-cyano-2-[2-(2-ethoxyphenyl)ethyl]-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
PubChem CID59969785
Molecular FormulaC24H34N6O3
Molecular Weight454.58 g/mol
Exact Mass454.27
IUPAC Name1-cyano-2-[2-(2-ethoxyphenyl)ethyl]-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
SMILESCCOc1ccccc1CC/N=C(\NC#N)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O
InChIInChI=1S/C24H34N6O3/c1-2-33-21-11-4-3-9-19(21)12-13-26-24(27-18-25)28-20-10-5-6-16-30(23(20)32)17-22(31)29-14-7-8-15-29/h3-4,9,11,20H,2,5-8,10,12-17H2,1H3,(H2,26,27,28)/t20-/m0/s1
InChIKeyJSZZLRBWHQJCND-FQEVSTJZSA-N
XLogP1.65
TPSA110.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 51.65
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-2-[2-(3-methylsulfanylphenyl)ethyl]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CID 20690755
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
2-methyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]benzamide
CID 59873509
methyl 1-[N'-[2-(2-ethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254846
N-cyano-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-4-phenylpiperazine-1-carboximidamide
CID 20691320
1-cyano-3-(4-methoxy-3-methylphenyl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CID 20690858
(3S)-3-(methylamino)-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-2-one
CID 142158964
(Z)-3-anilino-2-isocyano-3-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enenitrile
CID 59049432
1-(4-acetyl-1,4-diazepan-1-yl)-3-(2-ethoxyphenyl)propan-1-one
CID 134061684
2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoazepan-1-yl]acetic acid
CID 136548680
N-[1-(2-cyanoacetyl)piperidin-4-yl]-2-(2-ethylphenoxy)acetamide
CID 108557028

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[2-(2-ethoxyphenyl)ethyl]-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine?
The IUPAC name of 1-cyano-2-[2-(2-ethoxyphenyl)ethyl]-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine (CID 59969785) is 1-cyano-2-[2-(2-ethoxyphenyl)ethyl]-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine.
What is the SMILES notation for 1-cyano-2-[2-(2-ethoxyphenyl)ethyl]-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine?
The canonical SMILES for 1-cyano-2-[2-(2-ethoxyphenyl)ethyl]-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine is CCOc1ccccc1CC/N=C(\NC#N)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O.
What is the InChIKey of 1-cyano-2-[2-(2-ethoxyphenyl)ethyl]-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine?
The InChIKey is JSZZLRBWHQJCND-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H34N6O3/c1-2-33-21-11-4-3-9-19(21)12-13-26-24(27-18-25)28-20-10-5-6-16-30(23(20)32)17-22(31)29-14-7-8-15-29/h3-4,9,11,20H,2,5-8,10,12-17H2,1H3,(H2,26,27,28)/t20-/m0/s1.
What are the key properties of 1-cyano-2-[2-(2-ethoxyphenyl)ethyl]-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine?
1-cyano-2-[2-(2-ethoxyphenyl)ethyl]-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine has a molecular weight of 454.58 g/mol, XLogP of 1.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[2-(2-ethoxyphenyl)ethyl]-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine is sourced from PubChem (CID 59969785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).