2-(4-chloroanilino)-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)butan-1-one

C20H31ClN4O — CID 56751131

IUPAC2-(4-chloroanilino)-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)butan-1-one
SMILESCCC(Nc1ccc(Cl)cc1)C(=O)N1CCC2(CC1)CN(C)CCN2C
InChIInChI=1S/C20H31ClN4O/c1-4-18(22-17-7-5-16(21)6-8-17)19(26)25-11-9-20(10-12-25)15-23(2)13-14-24(20)3/h5-8,18,22H,4,9-15H2,1-3H3
InChIKeyGCLUXEZYPBIEFD-UHFFFAOYSA-N
MW378.95 g/mol
LogP2.77
Rot. Bonds4

About 2-(4-chloroanilino)-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)butan-1-one

2-(4-chloroanilino)-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)butan-1-one (PubChem CID 56751131) has the molecular formula C20H31ClN4O and a molecular weight of 378.95 g/mol. Its IUPAC name is 2-(4-chloroanilino)-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)butan-1-one.

Molecular Properties

Compound Name2-(4-chloroanilino)-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)butan-1-one
PubChem CID56751131
Molecular FormulaC20H31ClN4O
Molecular Weight378.95 g/mol
Exact Mass378.22
IUPAC Name2-(4-chloroanilino)-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)butan-1-one
SMILESCCC(Nc1ccc(Cl)cc1)C(=O)N1CCC2(CC1)CN(C)CCN2C
InChIInChI=1S/C20H31ClN4O/c1-4-18(22-17-7-5-16(21)6-8-17)19(26)25-11-9-20(10-12-25)15-23(2)13-14-24(20)3/h5-8,18,22H,4,9-15H2,1-3H3
InChIKeyGCLUXEZYPBIEFD-UHFFFAOYSA-N
XLogP2.77
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.95
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)phenyl]propanamide
CID 56752137
(5-chloro-2-hydroxyphenyl)-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methanone
CID 56740177
(2S)-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)-2-(dipropylamino)propan-1-one
CID 56747608
1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)-2-pyrrol-1-ylpentan-1-one
CID 56748789
(5-chloro-2-methoxyphenyl)-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methanone
CID 56751265
[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]carbamic acid
CID 77262310
2-(2-butan-2-ylphenoxy)-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)ethanone
CID 56754034
1-(4-chlorophenyl)-3-[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]urea
CID 110285689
ethyl (2S)-2-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)amino]propanoate
CID 95195401
(2S)-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)-2-phenyl-2-(tetrazol-1-yl)ethanone
CID 98760333
N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]cyclopentanecarboxamide
CID 67299754
(2R)-2-amino-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]butan-1-one;hydrochloride
CID 173061405

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)butan-1-one?
The IUPAC name of 2-(4-chloroanilino)-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)butan-1-one (CID 56751131) is 2-(4-chloroanilino)-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)butan-1-one.
What is the SMILES notation for 2-(4-chloroanilino)-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)butan-1-one?
The canonical SMILES for 2-(4-chloroanilino)-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)butan-1-one is CCC(Nc1ccc(Cl)cc1)C(=O)N1CCC2(CC1)CN(C)CCN2C.
What is the InChIKey of 2-(4-chloroanilino)-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)butan-1-one?
The InChIKey is GCLUXEZYPBIEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN4O/c1-4-18(22-17-7-5-16(21)6-8-17)19(26)25-11-9-20(10-12-25)15-23(2)13-14-24(20)3/h5-8,18,22H,4,9-15H2,1-3H3.
What are the key properties of 2-(4-chloroanilino)-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)butan-1-one?
2-(4-chloroanilino)-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)butan-1-one has a molecular weight of 378.95 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)butan-1-one is sourced from PubChem (CID 56751131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).