2-amino-1-[4-[4-[2-(4-chlorophenyl)ethyl]-N-(3-methylbutyl)anilino]piperidin-1-yl]-4-methylpentan-1-one

C30H44ClN3O — CID 18380763

IUPAC2-amino-1-[4-[4-[2-(4-chlorophenyl)ethyl]-N-(3-methylbutyl)anilino]piperidin-1-yl]-4-methylpentan-1-one
SMILESCC(C)CCN(c1ccc(CCc2ccc(Cl)cc2)cc1)C1CCN(C(=O)C(N)CC(C)C)CC1
InChIInChI=1S/C30H44ClN3O/c1-22(2)15-20-34(28-16-18-33(19-17-28)30(35)29(32)21-23(3)4)27-13-9-25(10-14-27)6-5-24-7-11-26(31)12-8-24/h7-14,22-23,28-29H,5-6,15-21,32H2,1-4H3
InChIKeySFRZTIYBHFTDCX-UHFFFAOYSA-N
MW498.16 g/mol
LogP6.34
Rot. Bonds11

About 2-amino-1-[4-[4-[2-(4-chlorophenyl)ethyl]-N-(3-methylbutyl)anilino]piperidin-1-yl]-4-methylpentan-1-one

2-amino-1-[4-[4-[2-(4-chlorophenyl)ethyl]-N-(3-methylbutyl)anilino]piperidin-1-yl]-4-methylpentan-1-one (PubChem CID 18380763) has the molecular formula C30H44ClN3O and a molecular weight of 498.16 g/mol. Its IUPAC name is 2-amino-1-[4-[4-[2-(4-chlorophenyl)ethyl]-N-(3-methylbutyl)anilino]piperidin-1-yl]-4-methylpentan-1-one.

Molecular Properties

Compound Name2-amino-1-[4-[4-[2-(4-chlorophenyl)ethyl]-N-(3-methylbutyl)anilino]piperidin-1-yl]-4-methylpentan-1-one
PubChem CID18380763
Molecular FormulaC30H44ClN3O
Molecular Weight498.16 g/mol
Exact Mass497.32
IUPAC Name2-amino-1-[4-[4-[2-(4-chlorophenyl)ethyl]-N-(3-methylbutyl)anilino]piperidin-1-yl]-4-methylpentan-1-one
SMILESCC(C)CCN(c1ccc(CCc2ccc(Cl)cc2)cc1)C1CCN(C(=O)C(N)CC(C)C)CC1
InChIInChI=1S/C30H44ClN3O/c1-22(2)15-20-34(28-16-18-33(19-17-28)30(35)29(32)21-23(3)4)27-13-9-25(10-14-27)6-5-24-7-11-26(31)12-8-24/h7-14,22-23,28-29H,5-6,15-21,32H2,1-4H3
InChIKeySFRZTIYBHFTDCX-UHFFFAOYSA-N
XLogP6.34
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.16
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-1-[4-[4-[2-(4-fluorophenyl)ethyl]-N-(3-methylbutyl)anilino]piperidin-1-yl]-3-methylpentan-1-one
CID 54493961
1-(2-amino-4-methylpentyl)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(3-methylbutyl)piperidin-4-amine
CID 18380698
2-amino-1-[3-[4-(3,3-dimethylbutyl)-N-(3-methylbut-2-enyl)anilino]pyrrolidin-1-yl]-4-methylpentan-1-one
CID 18380778
2-amino-1-(3-hydroxy-4-methylpiperidin-1-yl)-4-methylpentan-1-one
CID 102957127
1-[(2R)-2-amino-4-methylpentyl]-N-[4-(2-cyclohexylethyl)phenyl]-N-(3-methylbutyl)piperidin-4-amine
CID 54168793
1-[(2S)-2-amino-4-methylpentyl]-N-[4-(2-cyclohexylethyl)phenyl]-N-(3-methylbutyl)piperidin-4-amine
CID 54168794
(2S)-2-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-4-methylpentan-1-one
CID 119747828
1-(2-amino-4-methylpentyl)-N-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(3-methylbutyl)piperidin-3-amine
CID 18380784
(2S)-1-[3-[4-amino-3-chloro-N-(3-methylbutyl)anilino]pyrrolidin-1-yl]-2-hydroxypropan-1-one
CID 89265603
(2S)-2-amino-1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-1-one
CID 118427491
(2S)-2-amino-1-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-1-one;dihydrochloride
CID 119032049
2-amino-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-1-one;hydrochloride
CID 47003200

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[4-[2-(4-chlorophenyl)ethyl]-N-(3-methylbutyl)anilino]piperidin-1-yl]-4-methylpentan-1-one?
The IUPAC name of 2-amino-1-[4-[4-[2-(4-chlorophenyl)ethyl]-N-(3-methylbutyl)anilino]piperidin-1-yl]-4-methylpentan-1-one (CID 18380763) is 2-amino-1-[4-[4-[2-(4-chlorophenyl)ethyl]-N-(3-methylbutyl)anilino]piperidin-1-yl]-4-methylpentan-1-one.
What is the SMILES notation for 2-amino-1-[4-[4-[2-(4-chlorophenyl)ethyl]-N-(3-methylbutyl)anilino]piperidin-1-yl]-4-methylpentan-1-one?
The canonical SMILES for 2-amino-1-[4-[4-[2-(4-chlorophenyl)ethyl]-N-(3-methylbutyl)anilino]piperidin-1-yl]-4-methylpentan-1-one is CC(C)CCN(c1ccc(CCc2ccc(Cl)cc2)cc1)C1CCN(C(=O)C(N)CC(C)C)CC1.
What is the InChIKey of 2-amino-1-[4-[4-[2-(4-chlorophenyl)ethyl]-N-(3-methylbutyl)anilino]piperidin-1-yl]-4-methylpentan-1-one?
The InChIKey is SFRZTIYBHFTDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44ClN3O/c1-22(2)15-20-34(28-16-18-33(19-17-28)30(35)29(32)21-23(3)4)27-13-9-25(10-14-27)6-5-24-7-11-26(31)12-8-24/h7-14,22-23,28-29H,5-6,15-21,32H2,1-4H3.
What are the key properties of 2-amino-1-[4-[4-[2-(4-chlorophenyl)ethyl]-N-(3-methylbutyl)anilino]piperidin-1-yl]-4-methylpentan-1-one?
2-amino-1-[4-[4-[2-(4-chlorophenyl)ethyl]-N-(3-methylbutyl)anilino]piperidin-1-yl]-4-methylpentan-1-one has a molecular weight of 498.16 g/mol, XLogP of 6.34, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-[4-[2-(4-chlorophenyl)ethyl]-N-(3-methylbutyl)anilino]piperidin-1-yl]-4-methylpentan-1-one is sourced from PubChem (CID 18380763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).