1-[(4-fluorophenyl)methyl]-1-[2-(4-nonanoylpiperazin-1-yl)ethyl]-3-propan-2-ylurea

C26H43FN4O2 — CID 42709552

IUPAC1-[(4-fluorophenyl)methyl]-1-[2-(4-nonanoylpiperazin-1-yl)ethyl]-3-propan-2-ylurea
SMILESCCCCCCCCC(=O)N1CCN(CCN(Cc2ccc(F)cc2)C(=O)NC(C)C)CC1
InChIInChI=1S/C26H43FN4O2/c1-4-5-6-7-8-9-10-25(32)30-18-15-29(16-19-30)17-20-31(26(33)28-22(2)3)21-23-11-13-24(27)14-12-23/h11-14,22H,4-10,15-21H2,1-3H3,(H,28,33)
InChIKeyKADFKWGDXRLUTC-UHFFFAOYSA-N
MW462.65 g/mol
LogP4.64
Rot. Bonds13

About 1-[(4-fluorophenyl)methyl]-1-[2-(4-nonanoylpiperazin-1-yl)ethyl]-3-propan-2-ylurea

1-[(4-fluorophenyl)methyl]-1-[2-(4-nonanoylpiperazin-1-yl)ethyl]-3-propan-2-ylurea (PubChem CID 42709552) has the molecular formula C26H43FN4O2 and a molecular weight of 462.65 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-1-[2-(4-nonanoylpiperazin-1-yl)ethyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-1-[2-(4-nonanoylpiperazin-1-yl)ethyl]-3-propan-2-ylurea
PubChem CID42709552
Molecular FormulaC26H43FN4O2
Molecular Weight462.65 g/mol
Exact Mass462.34
IUPAC Name1-[(4-fluorophenyl)methyl]-1-[2-(4-nonanoylpiperazin-1-yl)ethyl]-3-propan-2-ylurea
SMILESCCCCCCCCC(=O)N1CCN(CCN(Cc2ccc(F)cc2)C(=O)NC(C)C)CC1
InChIInChI=1S/C26H43FN4O2/c1-4-5-6-7-8-9-10-25(32)30-18-15-29(16-19-30)17-20-31(26(33)28-22(2)3)21-23-11-13-24(27)14-12-23/h11-14,22H,4-10,15-21H2,1-3H3,(H,28,33)
InChIKeyKADFKWGDXRLUTC-UHFFFAOYSA-N
XLogP4.64
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.65
LogP ≤ 54.64
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-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
4-[2-[(4-fluorophenyl)methyl-(propan-2-ylcarbamoyl)amino]ethyl]-N-phenylpiperazine-1-carboxamide
CID 42709554
1-[(4-fluorophenyl)methyl]-1-[2-[4-(4-phenylbenzoyl)piperazin-1-yl]ethyl]-3-propan-2-ylurea
CID 42709547
1-[(4-fluorophenyl)methyl]-3-octyl-1-[2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethyl]urea
CID 42724750
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-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide
CID 3371076
1-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]pentan-1-one
CID 110290585
4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]-N-naphthalen-1-ylpiperazine-1-carboxamide
CID 42710311
N-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethyl]-N-[(4-fluorophenyl)methyl]pentanamide
CID 42709623
N-(3-chlorophenyl)-4-[2-[(4-fluorophenyl)methyl-(octylcarbamoyl)amino]ethyl]piperazine-1-carboxamide
CID 42710309
1-[4-[3-(4-fluorophenyl)propyl]piperazin-1-yl]butan-1-one
CID 110413582

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-1-[2-(4-nonanoylpiperazin-1-yl)ethyl]-3-propan-2-ylurea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-1-[2-(4-nonanoylpiperazin-1-yl)ethyl]-3-propan-2-ylurea (CID 42709552) is 1-[(4-fluorophenyl)methyl]-1-[2-(4-nonanoylpiperazin-1-yl)ethyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-1-[2-(4-nonanoylpiperazin-1-yl)ethyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-1-[2-(4-nonanoylpiperazin-1-yl)ethyl]-3-propan-2-ylurea is CCCCCCCCC(=O)N1CCN(CCN(Cc2ccc(F)cc2)C(=O)NC(C)C)CC1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-1-[2-(4-nonanoylpiperazin-1-yl)ethyl]-3-propan-2-ylurea?
The InChIKey is KADFKWGDXRLUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43FN4O2/c1-4-5-6-7-8-9-10-25(32)30-18-15-29(16-19-30)17-20-31(26(33)28-22(2)3)21-23-11-13-24(27)14-12-23/h11-14,22H,4-10,15-21H2,1-3H3,(H,28,33).
What are the key properties of 1-[(4-fluorophenyl)methyl]-1-[2-(4-nonanoylpiperazin-1-yl)ethyl]-3-propan-2-ylurea?
1-[(4-fluorophenyl)methyl]-1-[2-(4-nonanoylpiperazin-1-yl)ethyl]-3-propan-2-ylurea has a molecular weight of 462.65 g/mol, XLogP of 4.64, 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-nonanoylpiperazin-1-yl)ethyl]-3-propan-2-ylurea is sourced from PubChem (CID 42709552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).