1-(8-aminonaphthalen-2-yl)-3-cyano-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine

C24H29N7O2 — CID 20690560

IUPAC1-(8-aminonaphthalen-2-yl)-3-cyano-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
SMILESN#CN/C(=N\C1CCCCN(CC(=O)N2CCCC2)C1=O)Nc1ccc2cccc(N)c2c1
InChIInChI=1S/C24H29N7O2/c25-16-27-24(28-18-10-9-17-6-5-7-20(26)19(17)14-18)29-21-8-1-2-13-31(23(21)33)15-22(32)30-11-3-4-12-30/h5-7,9-10,14,21H,1-4,8,11-13,15,26H2,(H2,27,28,29)
InChIKeyRAFCHCMBCVBYJL-UHFFFAOYSA-N
MW447.54 g/mol
LogP2.26
Rot. Bonds4

About 1-(8-aminonaphthalen-2-yl)-3-cyano-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine

1-(8-aminonaphthalen-2-yl)-3-cyano-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine (PubChem CID 20690560) has the molecular formula C24H29N7O2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 1-(8-aminonaphthalen-2-yl)-3-cyano-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine.

Molecular Properties

Compound Name1-(8-aminonaphthalen-2-yl)-3-cyano-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
PubChem CID20690560
Molecular FormulaC24H29N7O2
Molecular Weight447.54 g/mol
Exact Mass447.24
IUPAC Name1-(8-aminonaphthalen-2-yl)-3-cyano-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
SMILESN#CN/C(=N\C1CCCCN(CC(=O)N2CCCC2)C1=O)Nc1ccc2cccc(N)c2c1
InChIInChI=1S/C24H29N7O2/c25-16-27-24(28-18-10-9-17-6-5-7-20(26)19(17)14-18)29-21-8-1-2-13-31(23(21)33)15-22(32)30-11-3-4-12-30/h5-7,9-10,14,21H,1-4,8,11-13,15,26H2,(H2,27,28,29)
InChIKeyRAFCHCMBCVBYJL-UHFFFAOYSA-N
XLogP2.26
TPSA126.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 1-(8-aminonaphthalen-2-yl)-3-cyano-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine?
The IUPAC name of 1-(8-aminonaphthalen-2-yl)-3-cyano-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine (CID 20690560) is 1-(8-aminonaphthalen-2-yl)-3-cyano-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine.
What is the SMILES notation for 1-(8-aminonaphthalen-2-yl)-3-cyano-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine?
The canonical SMILES for 1-(8-aminonaphthalen-2-yl)-3-cyano-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine is N#CN/C(=N\C1CCCCN(CC(=O)N2CCCC2)C1=O)Nc1ccc2cccc(N)c2c1.
What is the InChIKey of 1-(8-aminonaphthalen-2-yl)-3-cyano-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine?
The InChIKey is RAFCHCMBCVBYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2/c25-16-27-24(28-18-10-9-17-6-5-7-20(26)19(17)14-18)29-21-8-1-2-13-31(23(21)33)15-22(32)30-11-3-4-12-30/h5-7,9-10,14,21H,1-4,8,11-13,15,26H2,(H2,27,28,29).
What are the key properties of 1-(8-aminonaphthalen-2-yl)-3-cyano-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine?
1-(8-aminonaphthalen-2-yl)-3-cyano-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine has a molecular weight of 447.54 g/mol, XLogP of 2.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-aminonaphthalen-2-yl)-3-cyano-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine is sourced from PubChem (CID 20690560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).