1-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-2,2-diphenylethanone

C31H45N3O — CID 139906689

IUPAC1-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-2,2-diphenylethanone
SMILESO=C(C(c1ccccc1)c1ccccc1)N1CCC(CNCCCCNCC2CCCCC2)CC1
InChIInChI=1S/C31H45N3O/c35-31(30(28-14-6-2-7-15-28)29-16-8-3-9-17-29)34-22-18-27(19-23-34)25-33-21-11-10-20-32-24-26-12-4-1-5-13-26/h2-3,6-9,14-17,26-27,30,32-33H,1,4-5,10-13,18-25H2
InChIKeyWXQJXOKIQJEOCA-UHFFFAOYSA-N
MW475.72 g/mol
LogP5.60
Rot. Bonds12

About 1-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-2,2-diphenylethanone

1-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-2,2-diphenylethanone (PubChem CID 139906689) has the molecular formula C31H45N3O and a molecular weight of 475.72 g/mol. Its IUPAC name is 1-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-2,2-diphenylethanone.

Molecular Properties

Compound Name1-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-2,2-diphenylethanone
PubChem CID139906689
Molecular FormulaC31H45N3O
Molecular Weight475.72 g/mol
Exact Mass475.36
IUPAC Name1-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-2,2-diphenylethanone
SMILESO=C(C(c1ccccc1)c1ccccc1)N1CCC(CNCCCCNCC2CCCCC2)CC1
InChIInChI=1S/C31H45N3O/c35-31(30(28-14-6-2-7-15-28)29-16-8-3-9-17-29)34-22-18-27(19-23-34)25-33-21-11-10-20-32-24-26-12-4-1-5-13-26/h2-3,6-9,14-17,26-27,30,32-33H,1,4-5,10-13,18-25H2
InChIKeyWXQJXOKIQJEOCA-UHFFFAOYSA-N
XLogP5.60
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.72
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-2,2-bis(4-hydroxyphenyl)ethanone;hydrochloride
CID 139906724
2-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidine-1-carbonyl]anthracene-9,10-dione
CID 139906530
1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2,2-diphenylethanone
CID 108533858
1-(2,2-diphenylacetyl)-N-pentylpiperidine-4-carboxamide
CID 113005595
tert-butyl N-[3-[[1-(2,2-diphenylacetyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919219
1-[3-(methylaminomethyl)piperidin-1-yl]-2,2-diphenylethanone;hydrochloride
CID 119397483
2-(3-cyclohexylpropylamino)ethyl 2,2-diphenylacetate
CID 90470266
1-(4-methoxypiperidin-1-yl)-2,2-diphenylethanone
CID 110725272
1-[4-(methylamino)piperidin-1-yl]-2,2-diphenylethanone;hydrochloride
CID 119562554
2,2-diphenyl-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 113002906
1-[4-(2,2-diphenylacetyl)-1,4-diazepan-1-yl]-2,2-diphenylethanone
CID 5069183
(E)-1-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one
CID 139906847

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-2,2-diphenylethanone?
The IUPAC name of 1-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-2,2-diphenylethanone (CID 139906689) is 1-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-2,2-diphenylethanone.
What is the SMILES notation for 1-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-2,2-diphenylethanone?
The canonical SMILES for 1-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-2,2-diphenylethanone is O=C(C(c1ccccc1)c1ccccc1)N1CCC(CNCCCCNCC2CCCCC2)CC1.
What is the InChIKey of 1-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-2,2-diphenylethanone?
The InChIKey is WXQJXOKIQJEOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O/c35-31(30(28-14-6-2-7-15-28)29-16-8-3-9-17-29)34-22-18-27(19-23-34)25-33-21-11-10-20-32-24-26-12-4-1-5-13-26/h2-3,6-9,14-17,26-27,30,32-33H,1,4-5,10-13,18-25H2.
What are the key properties of 1-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-2,2-diphenylethanone?
1-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-2,2-diphenylethanone has a molecular weight of 475.72 g/mol, XLogP of 5.60, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(cyclohexylmethylamino)butylamino]methyl]piperidin-1-yl]-2,2-diphenylethanone is sourced from PubChem (CID 139906689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).