3-[[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]methylideneamino]benzoic acid;hydrochloride

C24H29ClN2O2 — CID 54600140

IUPAC3-[[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]methylideneamino]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1cccc(/N=C/c2ccc(N3CCC4(CCCCC4)CC3)cc2)c1
InChIInChI=1S/C24H28N2O2.ClH/c27-23(28)20-5-4-6-21(17-20)25-18-19-7-9-22(10-8-19)26-15-13-24(14-16-26)11-2-1-3-12-24;/h4-10,17-18H,1-3,11-16H2,(H,27,28);1H/b25-18+;
InChIKeyYMMTVCOSBRUJLH-LHSXHHQOSA-N
MW412.96 g/mol
LogP6.11
Rot. Bonds4

About 3-[[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]methylideneamino]benzoic acid;hydrochloride

3-[[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]methylideneamino]benzoic acid;hydrochloride (PubChem CID 54600140) has the molecular formula C24H29ClN2O2 and a molecular weight of 412.96 g/mol. Its IUPAC name is 3-[[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]methylideneamino]benzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]methylideneamino]benzoic acid;hydrochloride
PubChem CID54600140
Molecular FormulaC24H29ClN2O2
Molecular Weight412.96 g/mol
Exact Mass412.19
IUPAC Name3-[[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]methylideneamino]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1cccc(/N=C/c2ccc(N3CCC4(CCCCC4)CC3)cc2)c1
InChIInChI=1S/C24H28N2O2.ClH/c27-23(28)20-5-4-6-21(17-20)25-18-19-7-9-22(10-8-19)26-15-13-24(14-16-26)11-2-1-3-12-24;/h4-10,17-18H,1-3,11-16H2,(H,27,28);1H/b25-18+;
InChIKeyYMMTVCOSBRUJLH-LHSXHHQOSA-N
XLogP6.11
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.96
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]methylideneamino]benzoic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]methylideneamino]benzoic acid;hydrochloride?
The IUPAC name of 3-[[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]methylideneamino]benzoic acid;hydrochloride (CID 54600140) is 3-[[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]methylideneamino]benzoic acid;hydrochloride.
What is the SMILES notation for 3-[[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]methylideneamino]benzoic acid;hydrochloride?
The canonical SMILES for 3-[[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]methylideneamino]benzoic acid;hydrochloride is Cl.O=C(O)c1cccc(/N=C/c2ccc(N3CCC4(CCCCC4)CC3)cc2)c1.
What is the InChIKey of 3-[[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]methylideneamino]benzoic acid;hydrochloride?
The InChIKey is YMMTVCOSBRUJLH-LHSXHHQOSA-N. The full InChI is InChI=1S/C24H28N2O2.ClH/c27-23(28)20-5-4-6-21(17-20)25-18-19-7-9-22(10-8-19)26-15-13-24(14-16-26)11-2-1-3-12-24;/h4-10,17-18H,1-3,11-16H2,(H,27,28);1H/b25-18+;.
What are the key properties of 3-[[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]methylideneamino]benzoic acid;hydrochloride?
3-[[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]methylideneamino]benzoic acid;hydrochloride has a molecular weight of 412.96 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-azaspiro[5.5]undecan-3-yl)phenyl]methylideneamino]benzoic acid;hydrochloride is sourced from PubChem (CID 54600140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).