N-butyl-4-[2-[(4-fluorobenzoyl)-[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide

C28H37FN4O3 — CID 42710364

IUPACN-butyl-4-[2-[(4-fluorobenzoyl)-[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide
SMILESCCCCNC(=O)N1CCN(CCN(C/C=C/c2ccccc2OC)C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H37FN4O3/c1-3-4-15-30-28(35)33-21-18-31(19-22-33)17-20-32(27(34)24-11-13-25(29)14-12-24)16-7-9-23-8-5-6-10-26(23)36-2/h5-14H,3-4,15-22H2,1-2H3,(H,30,35)/b9-7+
InChIKeyIKHSXMYBRCCKPX-VQHVLOKHSA-N
MW496.63 g/mol
LogP4.12
Rot. Bonds11

About N-butyl-4-[2-[(4-fluorobenzoyl)-[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide

N-butyl-4-[2-[(4-fluorobenzoyl)-[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide (PubChem CID 42710364) has the molecular formula C28H37FN4O3 and a molecular weight of 496.63 g/mol. Its IUPAC name is N-butyl-4-[2-[(4-fluorobenzoyl)-[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-butyl-4-[2-[(4-fluorobenzoyl)-[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide
PubChem CID42710364
Molecular FormulaC28H37FN4O3
Molecular Weight496.63 g/mol
Exact Mass496.28
IUPAC NameN-butyl-4-[2-[(4-fluorobenzoyl)-[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide
SMILESCCCCNC(=O)N1CCN(CCN(C/C=C/c2ccccc2OC)C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H37FN4O3/c1-3-4-15-30-28(35)33-21-18-31(19-22-33)17-20-32(27(34)24-11-13-25(29)14-12-24)16-7-9-23-8-5-6-10-26(23)36-2/h5-14H,3-4,15-22H2,1-2H3,(H,30,35)/b9-7+
InChIKeyIKHSXMYBRCCKPX-VQHVLOKHSA-N
XLogP4.12
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-4-[2-[(4-methoxybenzoyl)-[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide
CID 42710864
N-[2-[4-(4-butylbenzoyl)piperazin-1-yl]ethyl]-4-methoxy-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]benzamide
CID 42723707
ethyl 4-[4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-(4-methylbenzoyl)amino]ethyl]piperazin-1-yl]-4-oxobutanoate
CID 42725350
N-(4-bromophenyl)-4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-pentanoylamino]ethyl]piperazine-1-carboxamide
CID 42710320
N-(4-ethoxyphenyl)-4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-pentanoylamino]ethyl]piperazine-1-carboxamide
CID 6287529
N-(4-ethylphenyl)-4-[2-[hexanoyl-[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide
CID 6178697
3-chloro-N-[3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(4-pentylbenzoyl)piperazin-1-yl]ethyl]benzamide
CID 3984910
N-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]butanamide
CID 42725378
4-methoxy-N-[3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide
CID 1061522
N-[2-(4-decanoylpiperazin-1-yl)ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]-3,3-dimethylbutanamide
CID 4288845
4-methoxy-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]ethyl]benzamide
CID 42723959
N-[3-(2-methoxyphenyl)prop-2-enyl]-4-methyl-N-[2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]ethyl]benzamide
CID 1061318

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[2-[(4-fluorobenzoyl)-[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide?
The IUPAC name of N-butyl-4-[2-[(4-fluorobenzoyl)-[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide (CID 42710364) is N-butyl-4-[2-[(4-fluorobenzoyl)-[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide.
What is the SMILES notation for N-butyl-4-[2-[(4-fluorobenzoyl)-[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide?
The canonical SMILES for N-butyl-4-[2-[(4-fluorobenzoyl)-[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide is CCCCNC(=O)N1CCN(CCN(C/C=C/c2ccccc2OC)C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of N-butyl-4-[2-[(4-fluorobenzoyl)-[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide?
The InChIKey is IKHSXMYBRCCKPX-VQHVLOKHSA-N. The full InChI is InChI=1S/C28H37FN4O3/c1-3-4-15-30-28(35)33-21-18-31(19-22-33)17-20-32(27(34)24-11-13-25(29)14-12-24)16-7-9-23-8-5-6-10-26(23)36-2/h5-14H,3-4,15-22H2,1-2H3,(H,30,35)/b9-7+.
What are the key properties of N-butyl-4-[2-[(4-fluorobenzoyl)-[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide?
N-butyl-4-[2-[(4-fluorobenzoyl)-[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide has a molecular weight of 496.63 g/mol, XLogP of 4.12, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[2-[(4-fluorobenzoyl)-[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 42710364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).