4-[3-(6-azaspiro[2.5]octan-2-yl)propylamino]-2-chlorobenzoic acid;hydrochloride

C17H24Cl2N2O2 — CID 153291106

IUPAC4-[3-(6-azaspiro[2.5]octan-2-yl)propylamino]-2-chlorobenzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(NCCCC2CC23CCNCC3)cc1Cl
InChIInChI=1S/C17H23ClN2O2.ClH/c18-15-10-13(3-4-14(15)16(21)22)20-7-1-2-12-11-17(12)5-8-19-9-6-17;/h3-4,10,12,19-20H,1-2,5-9,11H2,(H,21,22);1H
InChIKeyDVQZOMBXYQBZLP-UHFFFAOYSA-N
MW359.30 g/mol
LogP4.04
Rot. Bonds6

About 4-[3-(6-azaspiro[2.5]octan-2-yl)propylamino]-2-chlorobenzoic acid;hydrochloride

4-[3-(6-azaspiro[2.5]octan-2-yl)propylamino]-2-chlorobenzoic acid;hydrochloride (PubChem CID 153291106) has the molecular formula C17H24Cl2N2O2 and a molecular weight of 359.30 g/mol. Its IUPAC name is 4-[3-(6-azaspiro[2.5]octan-2-yl)propylamino]-2-chlorobenzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[3-(6-azaspiro[2.5]octan-2-yl)propylamino]-2-chlorobenzoic acid;hydrochloride
PubChem CID153291106
Molecular FormulaC17H24Cl2N2O2
Molecular Weight359.30 g/mol
Exact Mass358.12
IUPAC Name4-[3-(6-azaspiro[2.5]octan-2-yl)propylamino]-2-chlorobenzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(NCCCC2CC23CCNCC3)cc1Cl
InChIInChI=1S/C17H23ClN2O2.ClH/c18-15-10-13(3-4-14(15)16(21)22)20-7-1-2-12-11-17(12)5-8-19-9-6-17;/h3-4,10,12,19-20H,1-2,5-9,11H2,(H,21,22);1H
InChIKeyDVQZOMBXYQBZLP-UHFFFAOYSA-N
XLogP4.04
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.30
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[(2R)-2-[3-[3-chloro-4-(pyrrolidine-1-carbonyl)anilino]propyl]-6-azaspiro[2.5]octan-6-yl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropan-1-one
CID 142321220
2-chloro-N,N-dimethyl-4-[3-[(2S)-6-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-6-azaspiro[2.5]octan-2-yl]propylamino]benzamide
CID 134442256
4-[3-(6-azaspiro[2.5]octan-2-yl)propoxy]-2-chloro-N,N-dimethylbenzamide
CID 155024335
4-[3-[(2S)-6-azaspiro[2.5]octan-2-yl]propoxy]-2-chloro-N,N-dimethylbenzamide
CID 134434143
2-chloro-4-[3-[6-[(Z)-5-hydroxy-6-methylhept-3-en-4-yl]-6-azaspiro[2.5]octan-2-yl]propylamino]-N-methylbenzamide
CID 142321238
4-[1-[(2S)-6-azaspiro[2.5]octan-2-yl]propan-2-ylamino]-2-chloro-N,N-dimethylbenzamide
CID 134442113
4-[[(2S)-1-[(2S)-6-azaspiro[2.5]octan-2-yl]propan-2-yl]amino]-2-chloro-N,N-dimethylbenzamide
CID 134442698
2-chloro-4-(3-methylsulfanylpropylamino)benzoic acid
CID 63963389
2-chloro-4-[3-(diethylamino)propylamino]benzoic acid
CID 55151863
2-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid
CID 115455535
2-chloro-4-[4-[methyl(propan-2-yl)amino]butylamino]benzoic acid
CID 62945606
2-chloro-4-[(1-methylcyclopentyl)methylamino]benzoic acid
CID 63830913

Frequently Asked Questions

What is the IUPAC name of 4-[3-(6-azaspiro[2.5]octan-2-yl)propylamino]-2-chlorobenzoic acid;hydrochloride?
The IUPAC name of 4-[3-(6-azaspiro[2.5]octan-2-yl)propylamino]-2-chlorobenzoic acid;hydrochloride (CID 153291106) is 4-[3-(6-azaspiro[2.5]octan-2-yl)propylamino]-2-chlorobenzoic acid;hydrochloride.
What is the SMILES notation for 4-[3-(6-azaspiro[2.5]octan-2-yl)propylamino]-2-chlorobenzoic acid;hydrochloride?
The canonical SMILES for 4-[3-(6-azaspiro[2.5]octan-2-yl)propylamino]-2-chlorobenzoic acid;hydrochloride is Cl.O=C(O)c1ccc(NCCCC2CC23CCNCC3)cc1Cl.
What is the InChIKey of 4-[3-(6-azaspiro[2.5]octan-2-yl)propylamino]-2-chlorobenzoic acid;hydrochloride?
The InChIKey is DVQZOMBXYQBZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O2.ClH/c18-15-10-13(3-4-14(15)16(21)22)20-7-1-2-12-11-17(12)5-8-19-9-6-17;/h3-4,10,12,19-20H,1-2,5-9,11H2,(H,21,22);1H.
What are the key properties of 4-[3-(6-azaspiro[2.5]octan-2-yl)propylamino]-2-chlorobenzoic acid;hydrochloride?
4-[3-(6-azaspiro[2.5]octan-2-yl)propylamino]-2-chlorobenzoic acid;hydrochloride has a molecular weight of 359.30 g/mol, XLogP of 4.04, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6-azaspiro[2.5]octan-2-yl)propylamino]-2-chlorobenzoic acid;hydrochloride is sourced from PubChem (CID 153291106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).