N-(4-ethylphenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide

C31H46FN5O2 — CID 3371076

IUPACN-(4-ethylphenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide
SMILESCCCCCCCCNC(=O)N(CCN1CCN(C(=O)Nc2ccc(CC)cc2)CC1)Cc1ccc(F)cc1
InChIInChI=1S/C31H46FN5O2/c1-3-5-6-7-8-9-18-33-30(38)37(25-27-10-14-28(32)15-11-27)24-21-35-19-22-36(23-20-35)31(39)34-29-16-12-26(4-2)13-17-29/h10-17H,3-9,18-25H2,1-2H3,(H,33,38)(H,34,39)
InChIKeyOARXOMCVSXROJB-UHFFFAOYSA-N
MW539.74 g/mol
LogP6.11
Rot. Bonds14

About N-(4-ethylphenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide

N-(4-ethylphenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide (PubChem CID 3371076) has the molecular formula C31H46FN5O2 and a molecular weight of 539.74 g/mol. Its IUPAC name is N-(4-ethylphenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide
PubChem CID3371076
Molecular FormulaC31H46FN5O2
Molecular Weight539.74 g/mol
Exact Mass539.36
IUPAC NameN-(4-ethylphenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide
SMILESCCCCCCCCNC(=O)N(CCN1CCN(C(=O)Nc2ccc(CC)cc2)CC1)Cc1ccc(F)cc1
InChIInChI=1S/C31H46FN5O2/c1-3-5-6-7-8-9-18-33-30(38)37(25-27-10-14-28(32)15-11-27)24-21-35-19-22-36(23-20-35)31(39)34-29-16-12-26(4-2)13-17-29/h10-17H,3-9,18-25H2,1-2H3,(H,33,38)(H,34,39)
InChIKeyOARXOMCVSXROJB-UHFFFAOYSA-N
XLogP6.11
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.74
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(4-ethylphenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
1-[(4-fluorophenyl)methyl]-1-[2-[4-(4-methylbenzoyl)piperazin-1-yl]ethyl]-3-octylurea
CID 42657771
N-(4-ethylphenyl)-4-[2-[(4-fluorophenyl)methyl-(furan-2-carbonyl)amino]ethyl]piperazine-1-carboxamide
CID 42709871
1-[(4-fluorophenyl)methyl]-3-octyl-1-[2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethyl]urea
CID 42724750
4-[2-[(4-fluorophenyl)methyl-(propan-2-ylcarbamoyl)amino]ethyl]-N-phenylpiperazine-1-carboxamide
CID 42709554
N-(4-chlorophenyl)-4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]piperazine-1-carboxamide
CID 42709979
1-[2-(dimethylamino)ethyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-1-[(4-fluorophenyl)methyl]urea
CID 55912295
4-[2-[(3-chlorophenyl)carbamoyl-[(4-fluorophenyl)methyl]amino]ethyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 1061123
N-(4-ethoxyphenyl)-4-[2-[(4-fluorophenyl)methyl-(4-methylbenzoyl)amino]ethyl]piperazine-1-carboxamide
CID 42709716
N-(2,6-dimethylphenyl)-4-[2-[(4-fluorophenyl)methyl-pentanoylamino]ethyl]piperazine-1-carboxamide
CID 42711009
1-[(4-fluorophenyl)methyl]-1-[2-(4-nonanoylpiperazin-1-yl)ethyl]-3-propan-2-ylurea
CID 42709552

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide?
The IUPAC name of N-(4-ethylphenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide (CID 3371076) is N-(4-ethylphenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-ethylphenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-ethylphenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide is CCCCCCCCNC(=O)N(CCN1CCN(C(=O)Nc2ccc(CC)cc2)CC1)Cc1ccc(F)cc1.
What is the InChIKey of N-(4-ethylphenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide?
The InChIKey is OARXOMCVSXROJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46FN5O2/c1-3-5-6-7-8-9-18-33-30(38)37(25-27-10-14-28(32)15-11-27)24-21-35-19-22-36(23-20-35)31(39)34-29-16-12-26(4-2)13-17-29/h10-17H,3-9,18-25H2,1-2H3,(H,33,38)(H,34,39).
What are the key properties of N-(4-ethylphenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide?
N-(4-ethylphenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide has a molecular weight of 539.74 g/mol, XLogP of 6.11, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 3371076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).