1-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-3-(2-oxocyclobutyl)urea

C24H28N4O3 — CID 67115231

IUPAC1-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-3-(2-oxocyclobutyl)urea
SMILESNCc1cccc(C2CCN(C(=O)c3cccc(NC(=O)NC4CCC4=O)c3)CC2)c1
InChIInChI=1S/C24H28N4O3/c25-15-16-3-1-4-18(13-16)17-9-11-28(12-10-17)23(30)19-5-2-6-20(14-19)26-24(31)27-21-7-8-22(21)29/h1-6,13-14,17,21H,7-12,15,25H2,(H2,26,27,31)
InChIKeyVBLCDEUJKJOOBI-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.02
Rot. Bonds5

About 1-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-3-(2-oxocyclobutyl)urea

1-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-3-(2-oxocyclobutyl)urea (PubChem CID 67115231) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 1-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-3-(2-oxocyclobutyl)urea.

Molecular Properties

Compound Name1-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-3-(2-oxocyclobutyl)urea
PubChem CID67115231
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name1-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-3-(2-oxocyclobutyl)urea
SMILESNCc1cccc(C2CCN(C(=O)c3cccc(NC(=O)NC4CCC4=O)c3)CC2)c1
InChIInChI=1S/C24H28N4O3/c25-15-16-3-1-4-18(13-16)17-9-11-28(12-10-17)23(30)19-5-2-6-20(14-19)26-24(31)27-21-7-8-22(21)29/h1-6,13-14,17,21H,7-12,15,25H2,(H2,26,27,31)
InChIKeyVBLCDEUJKJOOBI-UHFFFAOYSA-N
XLogP3.02
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-3-(2-oxocyclobutyl)urea
CID 67115356
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 23587339
2-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]anilino]-1-[1-(hydroxymethoxy)cyclobutyl]ethanone
CID 123649664
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(pyridin-2-ylmethylamino)phenyl]methanone
CID 22266022
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-benzylphenyl)methanone
CID 139986726
(1R,2R,4S,5S,6R)-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-5,6-dihydroxybicyclo[2.2.2]octane-2-carboxamide
CID 67115205
2-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-1-(4-hydroxyphenyl)ethanone
CID 22266044
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 23587358
4-[3-(aminomethyl)phenyl]-N-phenylpiperidine-1-carboxamide
CID 141045958
N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-7,8-dihydroxytetracyclo[4.3.0.01,3.07,9]nonane-5-carboxamide
CID 123858950
4-[3-(aminomethyl)phenyl]piperidine-1-carboxylic acid
CID 22266122
2-cyclobutylidene-N-[3-[4-[3-(methylaminomethyl)phenyl]piperidine-1-carbonyl]phenyl]acetamide
CID 163833537

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-3-(2-oxocyclobutyl)urea?
The IUPAC name of 1-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-3-(2-oxocyclobutyl)urea (CID 67115231) is 1-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-3-(2-oxocyclobutyl)urea.
What is the SMILES notation for 1-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-3-(2-oxocyclobutyl)urea?
The canonical SMILES for 1-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-3-(2-oxocyclobutyl)urea is NCc1cccc(C2CCN(C(=O)c3cccc(NC(=O)NC4CCC4=O)c3)CC2)c1.
What is the InChIKey of 1-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-3-(2-oxocyclobutyl)urea?
The InChIKey is VBLCDEUJKJOOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c25-15-16-3-1-4-18(13-16)17-9-11-28(12-10-17)23(30)19-5-2-6-20(14-19)26-24(31)27-21-7-8-22(21)29/h1-6,13-14,17,21H,7-12,15,25H2,(H2,26,27,31).
What are the key properties of 1-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-3-(2-oxocyclobutyl)urea?
1-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-3-(2-oxocyclobutyl)urea has a molecular weight of 420.51 g/mol, XLogP of 3.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-3-(2-oxocyclobutyl)urea is sourced from PubChem (CID 67115231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).