[1-[(3-aminophenyl)methyl]piperidin-4-yl] N-[cyclobutyl(phenyl)methyl]carbamate

C24H31N3O2 — CID 139674545

IUPAC[1-[(3-aminophenyl)methyl]piperidin-4-yl] N-[cyclobutyl(phenyl)methyl]carbamate
SMILESNc1cccc(CN2CCC(OC(=O)NC(c3ccccc3)C3CCC3)CC2)c1
InChIInChI=1S/C24H31N3O2/c25-21-11-4-6-18(16-21)17-27-14-12-22(13-15-27)29-24(28)26-23(20-9-5-10-20)19-7-2-1-3-8-19/h1-4,6-8,11,16,20,22-23H,5,9-10,12-15,17,25H2,(H,26,28)
InChIKeyKQCUMLVXVCKVHZ-UHFFFAOYSA-N
MW393.53 g/mol
LogP4.50
Rot. Bonds6

About [1-[(3-aminophenyl)methyl]piperidin-4-yl] N-[cyclobutyl(phenyl)methyl]carbamate

[1-[(3-aminophenyl)methyl]piperidin-4-yl] N-[cyclobutyl(phenyl)methyl]carbamate (PubChem CID 139674545) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is [1-[(3-aminophenyl)methyl]piperidin-4-yl] N-[cyclobutyl(phenyl)methyl]carbamate.

Molecular Properties

Compound Name[1-[(3-aminophenyl)methyl]piperidin-4-yl] N-[cyclobutyl(phenyl)methyl]carbamate
PubChem CID139674545
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name[1-[(3-aminophenyl)methyl]piperidin-4-yl] N-[cyclobutyl(phenyl)methyl]carbamate
SMILESNc1cccc(CN2CCC(OC(=O)NC(c3ccccc3)C3CCC3)CC2)c1
InChIInChI=1S/C24H31N3O2/c25-21-11-4-6-18(16-21)17-27-14-12-22(13-15-27)29-24(28)26-23(20-9-5-10-20)19-7-2-1-3-8-19/h1-4,6-8,11,16,20,22-23H,5,9-10,12-15,17,25H2,(H,26,28)
InChIKeyKQCUMLVXVCKVHZ-UHFFFAOYSA-N
XLogP4.50
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl] N-benzhydrylcarbamate
CID 139674543
[1-(3H-benzimidazol-5-ylmethyl)piperidin-4-yl] N-benzhydrylcarbamate
CID 139674501
(1-benzylpyrrolidin-3-yl) 2-cyclopentyl-2-phenylacetate
CID 117065975
2-(3-aminophenyl)-2-cyclobutylacetic acid
CID 166080335
2-[1-[(3-aminophenyl)methyl]piperidin-4-yl]acetamide
CID 54990221
ethyl 1-[(3-aminophenyl)methyl]piperidine-4-carboxylate
CID 2800723
cyclopentyl 2-[(3-aminophenyl)methoxycarbonylamino]-3-phenylpropanoate
CID 67052665
2-cyclopentyl-2-phenyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 91794763
3-amino-N-[cyclobutyl(phenyl)methyl]-3-phenylpropanamide
CID 119951252
(1-benzylpiperidin-4-yl) prop-2-enyl carbonate
CID 11242829
(1-benzylpiperidin-4-yl) N-(1,1-diphenylethyl)carbamate
CID 10693138
[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl] 3-aminobenzoate
CID 23744527

Frequently Asked Questions

What is the IUPAC name of [1-[(3-aminophenyl)methyl]piperidin-4-yl] N-[cyclobutyl(phenyl)methyl]carbamate?
The IUPAC name of [1-[(3-aminophenyl)methyl]piperidin-4-yl] N-[cyclobutyl(phenyl)methyl]carbamate (CID 139674545) is [1-[(3-aminophenyl)methyl]piperidin-4-yl] N-[cyclobutyl(phenyl)methyl]carbamate.
What is the SMILES notation for [1-[(3-aminophenyl)methyl]piperidin-4-yl] N-[cyclobutyl(phenyl)methyl]carbamate?
The canonical SMILES for [1-[(3-aminophenyl)methyl]piperidin-4-yl] N-[cyclobutyl(phenyl)methyl]carbamate is Nc1cccc(CN2CCC(OC(=O)NC(c3ccccc3)C3CCC3)CC2)c1.
What is the InChIKey of [1-[(3-aminophenyl)methyl]piperidin-4-yl] N-[cyclobutyl(phenyl)methyl]carbamate?
The InChIKey is KQCUMLVXVCKVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2/c25-21-11-4-6-18(16-21)17-27-14-12-22(13-15-27)29-24(28)26-23(20-9-5-10-20)19-7-2-1-3-8-19/h1-4,6-8,11,16,20,22-23H,5,9-10,12-15,17,25H2,(H,26,28).
What are the key properties of [1-[(3-aminophenyl)methyl]piperidin-4-yl] N-[cyclobutyl(phenyl)methyl]carbamate?
[1-[(3-aminophenyl)methyl]piperidin-4-yl] N-[cyclobutyl(phenyl)methyl]carbamate has a molecular weight of 393.53 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-aminophenyl)methyl]piperidin-4-yl] N-[cyclobutyl(phenyl)methyl]carbamate is sourced from PubChem (CID 139674545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).