4-butoxy-1-[[4-[4-[cyclohexylmethyl(methylsulfonyl)amino]phenoxy]phenyl]methyl]piperidine-4-carboxamide;hydrochloride

C31H46ClN3O5S — CID 142676934

IUPAC4-butoxy-1-[[4-[4-[cyclohexylmethyl(methylsulfonyl)amino]phenoxy]phenyl]methyl]piperidine-4-carboxamide;hydrochloride
SMILESCCCCOC1(C(N)=O)CCN(Cc2ccc(Oc3ccc(N(CC4CCCCC4)S(C)(=O)=O)cc3)cc2)CC1.Cl
InChIInChI=1S/C31H45N3O5S.ClH/c1-3-4-22-38-31(30(32)35)18-20-33(21-19-31)23-26-10-14-28(15-11-26)39-29-16-12-27(13-17-29)34(40(2,36)37)24-25-8-6-5-7-9-25;/h10-17,25H,3-9,18-24H2,1-2H3,(H2,32,35);1H
InChIKeyYKZPBKSBXQIGHX-UHFFFAOYSA-N
MW608.25 g/mol
LogP5.88
Rot. Bonds13

About 4-butoxy-1-[[4-[4-[cyclohexylmethyl(methylsulfonyl)amino]phenoxy]phenyl]methyl]piperidine-4-carboxamide;hydrochloride

4-butoxy-1-[[4-[4-[cyclohexylmethyl(methylsulfonyl)amino]phenoxy]phenyl]methyl]piperidine-4-carboxamide;hydrochloride (PubChem CID 142676934) has the molecular formula C31H46ClN3O5S and a molecular weight of 608.25 g/mol. Its IUPAC name is 4-butoxy-1-[[4-[4-[cyclohexylmethyl(methylsulfonyl)amino]phenoxy]phenyl]methyl]piperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-butoxy-1-[[4-[4-[cyclohexylmethyl(methylsulfonyl)amino]phenoxy]phenyl]methyl]piperidine-4-carboxamide;hydrochloride
PubChem CID142676934
Molecular FormulaC31H46ClN3O5S
Molecular Weight608.25 g/mol
Exact Mass607.28
IUPAC Name4-butoxy-1-[[4-[4-[cyclohexylmethyl(methylsulfonyl)amino]phenoxy]phenyl]methyl]piperidine-4-carboxamide;hydrochloride
SMILESCCCCOC1(C(N)=O)CCN(Cc2ccc(Oc3ccc(N(CC4CCCCC4)S(C)(=O)=O)cc3)cc2)CC1.Cl
InChIInChI=1S/C31H45N3O5S.ClH/c1-3-4-22-38-31(30(32)35)18-20-33(21-19-31)23-26-10-14-28(15-11-26)39-29-16-12-27(13-17-29)34(40(2,36)37)24-25-8-6-5-7-9-25;/h10-17,25H,3-9,18-24H2,1-2H3,(H2,32,35);1H
InChIKeyYKZPBKSBXQIGHX-UHFFFAOYSA-N
XLogP5.88
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.25
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-[4-[cyclohexylmethyl(methylsulfonyl)amino]phenoxy]phenyl]methyl]-4-methylpiperidine-4-carboxamide
CID 142677085
1-[[4-[4-[cyclohexylmethyl(methylsulfonyl)amino]phenoxy]phenyl]methyl]piperidine-4-carboxamide;hydrochloride
CID 142677090
2-cyclohexyl-N-[1-[[4-[4-[(2-cyclohexylacetyl)-methylsulfonylamino]phenoxy]phenyl]methyl]piperidin-4-yl]-N-propylacetamide
CID 67038323
N-butyl-N-(cyclohexylmethyl)-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidine-4-carboxamide
CID 67037683
methyl 2-[4-[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenoxy]-N-methylsulfonylanilino]acetate;hydrochloride
CID 66813956
4-[butylcarbamoyl(cyclohexylmethyl)amino]-1-[[4-[4-[(sulfinoamino)methyl]phenoxy]phenyl]methyl]piperidine
CID 67038776
2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767610
N-(cyclohexylmethyl)-2-[4-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperazin-1-yl]hexanamide;dihydrochloride
CID 67038771
(3S)-1-butyl-3-(cyclohexylmethyl)-9-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 23577508
2-[4-[[4-[butyl-(2-cyclohexylacetyl)amino]piperidin-1-yl]methyl]phenoxy]-5-(methanesulfonamido)benzoic acid;hydrochloride
CID 67458070
N-butyl-2-cyclohexyl-N-[1-[[4-[4-(methanesulfonamido)-2,6-dimethylphenoxy]phenyl]methyl]piperidin-4-yl]acetamide
CID 67038090
3-(2-cyclohexylethyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-1-propylurea
CID 67037786

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-1-[[4-[4-[cyclohexylmethyl(methylsulfonyl)amino]phenoxy]phenyl]methyl]piperidine-4-carboxamide;hydrochloride?
The IUPAC name of 4-butoxy-1-[[4-[4-[cyclohexylmethyl(methylsulfonyl)amino]phenoxy]phenyl]methyl]piperidine-4-carboxamide;hydrochloride (CID 142676934) is 4-butoxy-1-[[4-[4-[cyclohexylmethyl(methylsulfonyl)amino]phenoxy]phenyl]methyl]piperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for 4-butoxy-1-[[4-[4-[cyclohexylmethyl(methylsulfonyl)amino]phenoxy]phenyl]methyl]piperidine-4-carboxamide;hydrochloride?
The canonical SMILES for 4-butoxy-1-[[4-[4-[cyclohexylmethyl(methylsulfonyl)amino]phenoxy]phenyl]methyl]piperidine-4-carboxamide;hydrochloride is CCCCOC1(C(N)=O)CCN(Cc2ccc(Oc3ccc(N(CC4CCCCC4)S(C)(=O)=O)cc3)cc2)CC1.Cl.
What is the InChIKey of 4-butoxy-1-[[4-[4-[cyclohexylmethyl(methylsulfonyl)amino]phenoxy]phenyl]methyl]piperidine-4-carboxamide;hydrochloride?
The InChIKey is YKZPBKSBXQIGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O5S.ClH/c1-3-4-22-38-31(30(32)35)18-20-33(21-19-31)23-26-10-14-28(15-11-26)39-29-16-12-27(13-17-29)34(40(2,36)37)24-25-8-6-5-7-9-25;/h10-17,25H,3-9,18-24H2,1-2H3,(H2,32,35);1H.
What are the key properties of 4-butoxy-1-[[4-[4-[cyclohexylmethyl(methylsulfonyl)amino]phenoxy]phenyl]methyl]piperidine-4-carboxamide;hydrochloride?
4-butoxy-1-[[4-[4-[cyclohexylmethyl(methylsulfonyl)amino]phenoxy]phenyl]methyl]piperidine-4-carboxamide;hydrochloride has a molecular weight of 608.25 g/mol, XLogP of 5.88, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-1-[[4-[4-[cyclohexylmethyl(methylsulfonyl)amino]phenoxy]phenyl]methyl]piperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 142676934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).