1-[(4-fluorophenyl)methyl]-1-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]-3-octylurea

C30H43FN4O2 — CID 42657771

IUPAC1-[(4-fluorophenyl)methyl]-1-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]-3-octylurea
SMILESCCCCCCCCNC(=O)N(CCN1CCN(C(=O)c2ccc(C)cc2)CC1)Cc1ccc(F)cc1
InChIInChI=1S/C30H43FN4O2/c1-3-4-5-6-7-8-17-32-30(37)35(24-26-11-15-28(31)16-12-26)23-20-33-18-21-34(22-19-33)29(36)27-13-9-25(2)10-14-27/h9-16H,3-8,17-24H2,1-2H3,(H,32,37)
InChIKeySNGWVVDETASSDT-UHFFFAOYSA-N
MW510.70 g/mol
LogP5.46
Rot. Bonds13

About 1-[(4-fluorophenyl)methyl]-1-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]-3-octylurea

1-[(4-fluorophenyl)methyl]-1-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]-3-octylurea (PubChem CID 42657771) has the molecular formula C30H43FN4O2 and a molecular weight of 510.70 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-1-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]-3-octylurea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-1-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]-3-octylurea
PubChem CID42657771
Molecular FormulaC30H43FN4O2
Molecular Weight510.70 g/mol
Exact Mass510.34
IUPAC Name1-[(4-fluorophenyl)methyl]-1-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]-3-octylurea
SMILESCCCCCCCCNC(=O)N(CCN1CCN(C(=O)c2ccc(C)cc2)CC1)Cc1ccc(F)cc1
InChIInChI=1S/C30H43FN4O2/c1-3-4-5-6-7-8-17-32-30(37)35(24-26-11-15-28(31)16-12-26)23-20-33-18-21-34(22-19-33)29(36)27-13-9-25(2)10-14-27/h9-16H,3-8,17-24H2,1-2H3,(H,32,37)
InChIKeySNGWVVDETASSDT-UHFFFAOYSA-N
XLogP5.46
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.70
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethylphenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide
CID 3371076
1-[(4-fluorophenyl)methyl]-3-octyl-1-[2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethyl]urea
CID 42724750
N-(3-chlorophenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide
CID 42710309
4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]-N-naphthalen-1-ylpiperazine-1-carboxamide
CID 42710311
N-[2-[4-(4-butylbenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-2,2-dimethylpropanamide
CID 42710143
1-[2-(dimethylamino)ethyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1-[(4-fluorophenyl)methyl]urea
CID 55912295
1-[(4-fluorophenyl)methyl]-1-[2-[4-(4-phenylbenzoyl)piperazin-1-yl]ethyl]-3-propan-2-ylurea
CID 42709547
1-[(4-fluorophenyl)methyl]-1-[2-(4-nonanoylpiperazin-1-yl)ethyl]-3-propan-2-ylurea
CID 42709552
N-[(4-fluorophenyl)methyl]-2-methyl-N-[2-[4-(4-phenylbenzoyl)piperazin-1-yl]ethyl]benzamide
CID 42710813
N-[2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]-4-methylbenzamide
CID 42709697
N-[(4-fluorophenyl)methyl]-N-[2-(4-heptanoylpiperazin-1-yl)ethyl]pentanamide
CID 42709634
N-[(4-fluorophenyl)methyl]-N-[2-(4-propanoylpiperazin-1-yl)ethyl]hexanamide
CID 42710183

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-1-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]-3-octylurea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-1-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]-3-octylurea (CID 42657771) is 1-[(4-fluorophenyl)methyl]-1-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]-3-octylurea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-1-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]-3-octylurea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-1-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]-3-octylurea is CCCCCCCCNC(=O)N(CCN1CCN(C(=O)c2ccc(C)cc2)CC1)Cc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-1-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]-3-octylurea?
The InChIKey is SNGWVVDETASSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43FN4O2/c1-3-4-5-6-7-8-17-32-30(37)35(24-26-11-15-28(31)16-12-26)23-20-33-18-21-34(22-19-33)29(36)27-13-9-25(2)10-14-27/h9-16H,3-8,17-24H2,1-2H3,(H,32,37).
What are the key properties of 1-[(4-fluorophenyl)methyl]-1-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]-3-octylurea?
1-[(4-fluorophenyl)methyl]-1-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]-3-octylurea has a molecular weight of 510.70 g/mol, XLogP of 5.46, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-1-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]-3-octylurea is sourced from PubChem (CID 42657771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).