N-(4-bromophenyl)-4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-pentanoylamino]ethyl]piperazine-1-carboxamide

C28H37BrN4O3 — CID 42710320

IUPACN-(4-bromophenyl)-4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-pentanoylamino]ethyl]piperazine-1-carboxamide
SMILESCCCCC(=O)N(C/C=C/c1ccccc1OC)CCN1CCN(C(=O)Nc2ccc(Br)cc2)CC1
InChIInChI=1S/C28H37BrN4O3/c1-3-4-11-27(34)32(16-7-9-23-8-5-6-10-26(23)36-2)20-17-31-18-21-33(22-19-31)28(35)30-25-14-12-24(29)13-15-25/h5-10,12-15H,3-4,11,16-22H2,1-2H3,(H,30,35)/b9-7+
InChIKeySMFAGXXHHWUNAO-VQHVLOKHSA-N
MW557.53 g/mol
LogP5.34
Rot. Bonds11

About N-(4-bromophenyl)-4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-pentanoylamino]ethyl]piperazine-1-carboxamide

N-(4-bromophenyl)-4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-pentanoylamino]ethyl]piperazine-1-carboxamide (PubChem CID 42710320) has the molecular formula C28H37BrN4O3 and a molecular weight of 557.53 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-pentanoylamino]ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-pentanoylamino]ethyl]piperazine-1-carboxamide
PubChem CID42710320
Molecular FormulaC28H37BrN4O3
Molecular Weight557.53 g/mol
Exact Mass556.20
IUPAC NameN-(4-bromophenyl)-4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-pentanoylamino]ethyl]piperazine-1-carboxamide
SMILESCCCCC(=O)N(C/C=C/c1ccccc1OC)CCN1CCN(C(=O)Nc2ccc(Br)cc2)CC1
InChIInChI=1S/C28H37BrN4O3/c1-3-4-11-27(34)32(16-7-9-23-8-5-6-10-26(23)36-2)20-17-31-18-21-33(22-19-31)28(35)30-25-14-12-24(29)13-15-25/h5-10,12-15H,3-4,11,16-22H2,1-2H3,(H,30,35)/b9-7+
InChIKeySMFAGXXHHWUNAO-VQHVLOKHSA-N
XLogP5.34
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.53
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
N-[2-[4-(3-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]butanamide
CID 42725393
4-[2-[butanoyl-[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]-N-(2,4-dichlorophenyl)piperazine-1-carboxamide
CID 42710391
N-(2-bromophenyl)-4-[2-[3,3-dimethylbutanoyl-[3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide
CID 4288149
N-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]butanamide
CID 42725378
N-butyl-4-[2-[(4-fluorobenzoyl)-[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide
CID 42710364
N-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]hexanamide
CID 3568708
N-[2-(4-decanoylpiperazin-1-yl)ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]-3,3-dimethylbutanamide
CID 4288845
N-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,3-dimethylbutanamide
CID 42725361
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

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-pentanoylamino]ethyl]piperazine-1-carboxamide?
The IUPAC name of N-(4-bromophenyl)-4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-pentanoylamino]ethyl]piperazine-1-carboxamide (CID 42710320) is N-(4-bromophenyl)-4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-pentanoylamino]ethyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-pentanoylamino]ethyl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-pentanoylamino]ethyl]piperazine-1-carboxamide is CCCCC(=O)N(C/C=C/c1ccccc1OC)CCN1CCN(C(=O)Nc2ccc(Br)cc2)CC1.
What is the InChIKey of N-(4-bromophenyl)-4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-pentanoylamino]ethyl]piperazine-1-carboxamide?
The InChIKey is SMFAGXXHHWUNAO-VQHVLOKHSA-N. The full InChI is InChI=1S/C28H37BrN4O3/c1-3-4-11-27(34)32(16-7-9-23-8-5-6-10-26(23)36-2)20-17-31-18-21-33(22-19-31)28(35)30-25-14-12-24(29)13-15-25/h5-10,12-15H,3-4,11,16-22H2,1-2H3,(H,30,35)/b9-7+.
What are the key properties of N-(4-bromophenyl)-4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-pentanoylamino]ethyl]piperazine-1-carboxamide?
N-(4-bromophenyl)-4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-pentanoylamino]ethyl]piperazine-1-carboxamide has a molecular weight of 557.53 g/mol, XLogP of 5.34, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-pentanoylamino]ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 42710320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).