9-[3-chloro-4-(hydroxymethyl)anilino]-N-[(4-methylphenyl)methyl]-3-azaspiro[5.5]undecane-3-carboxamide

C26H34ClN3O2 — CID 171834174

IUPAC9-[3-chloro-4-(hydroxymethyl)anilino]-N-[(4-methylphenyl)methyl]-3-azaspiro[5.5]undecane-3-carboxamide
SMILESCc1ccc(CNC(=O)N2CCC3(CCC(Nc4ccc(CO)c(Cl)c4)CC3)CC2)cc1
InChIInChI=1S/C26H34ClN3O2/c1-19-2-4-20(5-3-19)17-28-25(32)30-14-12-26(13-15-30)10-8-22(9-11-26)29-23-7-6-21(18-31)24(27)16-23/h2-7,16,22,29,31H,8-15,17-18H2,1H3,(H,28,32)
InChIKeyAXIYUOIHRHOHOR-UHFFFAOYSA-N
MW456.03 g/mol
LogP5.49
Rot. Bonds5

About 9-[3-chloro-4-(hydroxymethyl)anilino]-N-[(4-methylphenyl)methyl]-3-azaspiro[5.5]undecane-3-carboxamide

9-[3-chloro-4-(hydroxymethyl)anilino]-N-[(4-methylphenyl)methyl]-3-azaspiro[5.5]undecane-3-carboxamide (PubChem CID 171834174) has the molecular formula C26H34ClN3O2 and a molecular weight of 456.03 g/mol. Its IUPAC name is 9-[3-chloro-4-(hydroxymethyl)anilino]-N-[(4-methylphenyl)methyl]-3-azaspiro[5.5]undecane-3-carboxamide.

Molecular Properties

Compound Name9-[3-chloro-4-(hydroxymethyl)anilino]-N-[(4-methylphenyl)methyl]-3-azaspiro[5.5]undecane-3-carboxamide
PubChem CID171834174
Molecular FormulaC26H34ClN3O2
Molecular Weight456.03 g/mol
Exact Mass455.23
IUPAC Name9-[3-chloro-4-(hydroxymethyl)anilino]-N-[(4-methylphenyl)methyl]-3-azaspiro[5.5]undecane-3-carboxamide
SMILESCc1ccc(CNC(=O)N2CCC3(CCC(Nc4ccc(CO)c(Cl)c4)CC3)CC2)cc1
InChIInChI=1S/C26H34ClN3O2/c1-19-2-4-20(5-3-19)17-28-25(32)30-14-12-26(13-15-30)10-8-22(9-11-26)29-23-7-6-21(18-31)24(27)16-23/h2-7,16,22,29,31H,8-15,17-18H2,1H3,(H,28,32)
InChIKeyAXIYUOIHRHOHOR-UHFFFAOYSA-N
XLogP5.49
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.03
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

9-(3-chloro-4-methoxycarbonylanilino)-3-azaspiro[5.5]undecane-3-carboxylic acid
CID 154017773
N-benzyl-4,4-dimethylpiperidine-1-carboxamide
CID 110749470
3-ethyl-1-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63146020
(5R)-2-[(3,4-dichlorophenyl)methyl]-N-[(4-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxamide
CID 73291790
N-(3-chloro-4-methylphenyl)-4-[2-(4-methylphenyl)acetyl]piperazine-1-carboxamide
CID 55768358
N-[(4-methylphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
CID 43053198
2-chloro-5-(spiro[4.5]decan-8-ylamino)benzoic acid
CID 114817395
4-(3-hydroxyazetidin-1-yl)-N-[(4-methylphenyl)methyl]piperidine-1-carboxamide
CID 162628442
2-[(3,4-dichlorophenyl)methyl]-N-[(4-methylphenyl)methyl]-2-azaspiro[4.5]decane-8-carboxamide
CID 168974025
N-[(4-methylphenyl)methyl]-4-(1-phenylethyl)piperazine-1-carboxamide
CID 3505401
4-[[[4-(4-methylphenoxy)piperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122021103
3-(3,4-dichloroanilino)-N-[(4-methylphenyl)methyl]propanamide
CID 109019889

Frequently Asked Questions

What is the IUPAC name of 9-[3-chloro-4-(hydroxymethyl)anilino]-N-[(4-methylphenyl)methyl]-3-azaspiro[5.5]undecane-3-carboxamide?
The IUPAC name of 9-[3-chloro-4-(hydroxymethyl)anilino]-N-[(4-methylphenyl)methyl]-3-azaspiro[5.5]undecane-3-carboxamide (CID 171834174) is 9-[3-chloro-4-(hydroxymethyl)anilino]-N-[(4-methylphenyl)methyl]-3-azaspiro[5.5]undecane-3-carboxamide.
What is the SMILES notation for 9-[3-chloro-4-(hydroxymethyl)anilino]-N-[(4-methylphenyl)methyl]-3-azaspiro[5.5]undecane-3-carboxamide?
The canonical SMILES for 9-[3-chloro-4-(hydroxymethyl)anilino]-N-[(4-methylphenyl)methyl]-3-azaspiro[5.5]undecane-3-carboxamide is Cc1ccc(CNC(=O)N2CCC3(CCC(Nc4ccc(CO)c(Cl)c4)CC3)CC2)cc1.
What is the InChIKey of 9-[3-chloro-4-(hydroxymethyl)anilino]-N-[(4-methylphenyl)methyl]-3-azaspiro[5.5]undecane-3-carboxamide?
The InChIKey is AXIYUOIHRHOHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN3O2/c1-19-2-4-20(5-3-19)17-28-25(32)30-14-12-26(13-15-30)10-8-22(9-11-26)29-23-7-6-21(18-31)24(27)16-23/h2-7,16,22,29,31H,8-15,17-18H2,1H3,(H,28,32).
What are the key properties of 9-[3-chloro-4-(hydroxymethyl)anilino]-N-[(4-methylphenyl)methyl]-3-azaspiro[5.5]undecane-3-carboxamide?
9-[3-chloro-4-(hydroxymethyl)anilino]-N-[(4-methylphenyl)methyl]-3-azaspiro[5.5]undecane-3-carboxamide has a molecular weight of 456.03 g/mol, XLogP of 5.49, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-chloro-4-(hydroxymethyl)anilino]-N-[(4-methylphenyl)methyl]-3-azaspiro[5.5]undecane-3-carboxamide is sourced from PubChem (CID 171834174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).