[3-(3-carbamoylphenyl)phenyl] N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate

C29H34N4O4 — CID 90466425

IUPAC[3-(3-carbamoylphenyl)phenyl] N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate
SMILESCOc1ccccc1N1CCN(CCCCNC(=O)Oc2cccc(-c3cccc(C(N)=O)c3)c2)CC1
InChIInChI=1S/C29H34N4O4/c1-36-27-13-3-2-12-26(27)33-18-16-32(17-19-33)15-5-4-14-31-29(35)37-25-11-7-9-23(21-25)22-8-6-10-24(20-22)28(30)34/h2-3,6-13,20-21H,4-5,14-19H2,1H3,(H2,30,34)(H,31,35)
InChIKeyJCYQNPLHYOAPCP-UHFFFAOYSA-N
MW502.62 g/mol
LogP4.15
Rot. Bonds10

About [3-(3-carbamoylphenyl)phenyl] N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate

[3-(3-carbamoylphenyl)phenyl] N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate (PubChem CID 90466425) has the molecular formula C29H34N4O4 and a molecular weight of 502.62 g/mol. Its IUPAC name is [3-(3-carbamoylphenyl)phenyl] N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate.

Molecular Properties

Compound Name[3-(3-carbamoylphenyl)phenyl] N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate
PubChem CID90466425
Molecular FormulaC29H34N4O4
Molecular Weight502.62 g/mol
Exact Mass502.26
IUPAC Name[3-(3-carbamoylphenyl)phenyl] N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate
SMILESCOc1ccccc1N1CCN(CCCCNC(=O)Oc2cccc(-c3cccc(C(N)=O)c3)c2)CC1
InChIInChI=1S/C29H34N4O4/c1-36-27-13-3-2-12-26(27)33-18-16-32(17-19-33)15-5-4-14-31-29(35)37-25-11-7-9-23(21-25)22-8-6-10-24(20-22)28(30)34/h2-3,6-13,20-21H,4-5,14-19H2,1H3,(H2,30,34)(H,31,35)
InChIKeyJCYQNPLHYOAPCP-UHFFFAOYSA-N
XLogP4.15
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-Naphthalenecarboxamide, N-(4-(4-(2-methoxyphenyl)-1-piperazinyl)butyl)-
CID 3038495
Upidosin
CID 148842
BP-897
CID 3038494
GR-103691
CID 4302960
4-fluoro-N-(2-(4-(2-methoxyphenyl)piperazin-1-yl)ethyl)benzamide
CID 13318472
2-{3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino}-N,N-dimethylbenzamide
CID 10572854
4-[4-[[4-Methoxy-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]-3-methylbenzamide
CID 10718709
Azepan-1-yl-{3-[4-(2-methoxy-phenyl)-piperazin-1-ylmethyl]-phenyl}-methanone
CID 10811379
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-phenylbenzamide
CID 10939167
N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)-9H-fluorene-2-carboxamide
CID 11676873
4-(dimethylamino)-N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)benzamide
CID 53326601
N-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}benzamide
CID 13318464

Frequently Asked Questions

What is the IUPAC name of [3-(3-carbamoylphenyl)phenyl] N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate?
The IUPAC name of [3-(3-carbamoylphenyl)phenyl] N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate (CID 90466425) is [3-(3-carbamoylphenyl)phenyl] N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate.
What is the SMILES notation for [3-(3-carbamoylphenyl)phenyl] N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate?
The canonical SMILES for [3-(3-carbamoylphenyl)phenyl] N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate is COc1ccccc1N1CCN(CCCCNC(=O)Oc2cccc(-c3cccc(C(N)=O)c3)c2)CC1.
What is the InChIKey of [3-(3-carbamoylphenyl)phenyl] N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate?
The InChIKey is JCYQNPLHYOAPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O4/c1-36-27-13-3-2-12-26(27)33-18-16-32(17-19-33)15-5-4-14-31-29(35)37-25-11-7-9-23(21-25)22-8-6-10-24(20-22)28(30)34/h2-3,6-13,20-21H,4-5,14-19H2,1H3,(H2,30,34)(H,31,35).
What are the key properties of [3-(3-carbamoylphenyl)phenyl] N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate?
[3-(3-carbamoylphenyl)phenyl] N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate has a molecular weight of 502.62 g/mol, XLogP of 4.15, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-carbamoylphenyl)phenyl] N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate is sourced from PubChem (CID 90466425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).