(3Z)-3-(aminomethylidene)-9-benzyl-1-cyclopentyl-2-imino-1,9-diazaspiro[4.5]decan-10-one

C21H28N4O — CID 163726199

IUPAC(3Z)-3-(aminomethylidene)-9-benzyl-1-cyclopentyl-2-imino-1,9-diazaspiro[4.5]decan-10-one
SMILES[H]/N=C1C(=C/N)\CC2(CCCN(Cc3ccccc3)C2=O)N\1C1CCCC1
InChIInChI=1S/C21H28N4O/c22-14-17-13-21(25(19(17)23)18-9-4-5-10-18)11-6-12-24(20(21)26)15-16-7-2-1-3-8-16/h1-3,7-8,14,18,23H,4-6,9-13,15,22H2/b17-14-,23-19+
InChIKeyKVUFTXYADGVIAK-PTXUBHAASA-N
MW352.48 g/mol
LogP3.02
Rot. Bonds3

About (3Z)-3-(aminomethylidene)-9-benzyl-1-cyclopentyl-2-imino-1,9-diazaspiro[4.5]decan-10-one

(3Z)-3-(aminomethylidene)-9-benzyl-1-cyclopentyl-2-imino-1,9-diazaspiro[4.5]decan-10-one (PubChem CID 163726199) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is (3Z)-3-(aminomethylidene)-9-benzyl-1-cyclopentyl-2-imino-1,9-diazaspiro[4.5]decan-10-one.

Molecular Properties

Compound Name(3Z)-3-(aminomethylidene)-9-benzyl-1-cyclopentyl-2-imino-1,9-diazaspiro[4.5]decan-10-one
PubChem CID163726199
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name(3Z)-3-(aminomethylidene)-9-benzyl-1-cyclopentyl-2-imino-1,9-diazaspiro[4.5]decan-10-one
SMILES[H]/N=C1C(=C/N)\CC2(CCCN(Cc3ccccc3)C2=O)N\1C1CCCC1
InChIInChI=1S/C21H28N4O/c22-14-17-13-21(25(19(17)23)18-9-4-5-10-18)11-6-12-24(20(21)26)15-16-7-2-1-3-8-16/h1-3,7-8,14,18,23H,4-6,9-13,15,22H2/b17-14-,23-19+
InChIKeyKVUFTXYADGVIAK-PTXUBHAASA-N
XLogP3.02
TPSA73.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2R)-2-aminobutanoyl]-N-(4-carbamimidoylbenzyl)-L-prolinamide
CID 25113128
N-(4-carbamimidoylbenzyl)-1-(4-methylpentanoyl)-L-prolinamide
CID 25113617
1-butanoyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
CID 25113616
1-[(2R)-2-aminobutanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 44237083
(S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentylamino)ethanoyl)pyrrolidine-2-carboxamide
CID 23629654
(S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide
CID 24963037
D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
CID 25220914
(S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexylamino)ethanoyl)pyrrolidine-2-carboxamide
CID 44141860
(S)-1-((R)-Pyrrolidine-2-carbonyl)-pyrrolidine-2-carboxylic acid 4-carbamimidoyl-benzylamide
CID 44587315
H-D-Ala-Pro-NHBn(4-amidino).HCl
CID 118736095
H-D-Abu-Pro-NHBn(4-amidino).HCl
CID 118736274
(S)-N-(4-carbamimidoylbenzyl)-1-propionylpyrrolidine-2-carboxamide hydrochloride
CID 25147483

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(aminomethylidene)-9-benzyl-1-cyclopentyl-2-imino-1,9-diazaspiro[4.5]decan-10-one?
The IUPAC name of (3Z)-3-(aminomethylidene)-9-benzyl-1-cyclopentyl-2-imino-1,9-diazaspiro[4.5]decan-10-one (CID 163726199) is (3Z)-3-(aminomethylidene)-9-benzyl-1-cyclopentyl-2-imino-1,9-diazaspiro[4.5]decan-10-one.
What is the SMILES notation for (3Z)-3-(aminomethylidene)-9-benzyl-1-cyclopentyl-2-imino-1,9-diazaspiro[4.5]decan-10-one?
The canonical SMILES for (3Z)-3-(aminomethylidene)-9-benzyl-1-cyclopentyl-2-imino-1,9-diazaspiro[4.5]decan-10-one is [H]/N=C1C(=C/N)\CC2(CCCN(Cc3ccccc3)C2=O)N\1C1CCCC1.
What is the InChIKey of (3Z)-3-(aminomethylidene)-9-benzyl-1-cyclopentyl-2-imino-1,9-diazaspiro[4.5]decan-10-one?
The InChIKey is KVUFTXYADGVIAK-PTXUBHAASA-N. The full InChI is InChI=1S/C21H28N4O/c22-14-17-13-21(25(19(17)23)18-9-4-5-10-18)11-6-12-24(20(21)26)15-16-7-2-1-3-8-16/h1-3,7-8,14,18,23H,4-6,9-13,15,22H2/b17-14-,23-19+.
What are the key properties of (3Z)-3-(aminomethylidene)-9-benzyl-1-cyclopentyl-2-imino-1,9-diazaspiro[4.5]decan-10-one?
(3Z)-3-(aminomethylidene)-9-benzyl-1-cyclopentyl-2-imino-1,9-diazaspiro[4.5]decan-10-one has a molecular weight of 352.48 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(aminomethylidene)-9-benzyl-1-cyclopentyl-2-imino-1,9-diazaspiro[4.5]decan-10-one is sourced from PubChem (CID 163726199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).