chloro 3-[[(E)-3-[4-(3-phenylpropyl)phenyl]but-2-enyl]amino]propanoate

C22H26ClNO2 — CID 142758004

IUPACchloro 3-[[(E)-3-[4-(3-phenylpropyl)phenyl]but-2-enyl]amino]propanoate
SMILESC/C(=C\CNCCC(=O)OCl)c1ccc(CCCc2ccccc2)cc1
InChIInChI=1S/C22H26ClNO2/c1-18(14-16-24-17-15-22(25)26-23)21-12-10-20(11-13-21)9-5-8-19-6-3-2-4-7-19/h2-4,6-7,10-14,24H,5,8-9,15-17H2,1H3/b18-14+
InChIKeyGZDIUGZBDWQCEW-NBVRZTHBSA-N
MW371.91 g/mol
LogP4.94
Rot. Bonds10

About chloro 3-[[(E)-3-[4-(3-phenylpropyl)phenyl]but-2-enyl]amino]propanoate

chloro 3-[[(E)-3-[4-(3-phenylpropyl)phenyl]but-2-enyl]amino]propanoate (PubChem CID 142758004) has the molecular formula C22H26ClNO2 and a molecular weight of 371.91 g/mol. Its IUPAC name is chloro 3-[[(E)-3-[4-(3-phenylpropyl)phenyl]but-2-enyl]amino]propanoate.

Molecular Properties

Compound Namechloro 3-[[(E)-3-[4-(3-phenylpropyl)phenyl]but-2-enyl]amino]propanoate
PubChem CID142758004
Molecular FormulaC22H26ClNO2
Molecular Weight371.91 g/mol
Exact Mass371.17
IUPAC Namechloro 3-[[(E)-3-[4-(3-phenylpropyl)phenyl]but-2-enyl]amino]propanoate
SMILESC/C(=C\CNCCC(=O)OCl)c1ccc(CCCc2ccccc2)cc1
InChIInChI=1S/C22H26ClNO2/c1-18(14-16-24-17-15-22(25)26-23)21-12-10-20(11-13-21)9-5-8-19-6-3-2-4-7-19/h2-4,6-7,10-14,24H,5,8-9,15-17H2,1H3/b18-14+
InChIKeyGZDIUGZBDWQCEW-NBVRZTHBSA-N
XLogP4.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.91
LogP ≤ 54.94
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

3-[[(Z)-3-[4-(4-phenylbutoxy)phenyl]but-2-enyl]amino]propanoic acid
CID 23121381
3-[[(Z)-3-[4-(5-phenylpentoxy)phenyl]but-2-enyl]amino]propanoic acid
CID 23121299
3-methyl-N-(4-phenylbutyl)but-2-en-1-amine
CID 106546944
3-(4-phenylphenyl)-N-propylbut-2-en-1-amine
CID 57040911
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 3-phenylpropanoate
CID 7627427
N-[4-(4-oxopentyl)phenyl]-4-phenylbutanamide
CID 21335633
methyl 11-(4-phenylbutylamino)undecanoate
CID 167433431
N-(3-phenylpropyl)-3-(prop-2-enylamino)propanamide
CID 70408789
N-methyl-4-[4-(4-phenylbutyl)phenyl]butanamide
CID 58974296
5-phenylpentan-2-one
CID 16701
4-(4-phenylbutanoyl)benzaldehyde
CID 19754534
CID 59270509
CID 59270509

Frequently Asked Questions

What is the IUPAC name of chloro 3-[[(E)-3-[4-(3-phenylpropyl)phenyl]but-2-enyl]amino]propanoate?
The IUPAC name of chloro 3-[[(E)-3-[4-(3-phenylpropyl)phenyl]but-2-enyl]amino]propanoate (CID 142758004) is chloro 3-[[(E)-3-[4-(3-phenylpropyl)phenyl]but-2-enyl]amino]propanoate.
What is the SMILES notation for chloro 3-[[(E)-3-[4-(3-phenylpropyl)phenyl]but-2-enyl]amino]propanoate?
The canonical SMILES for chloro 3-[[(E)-3-[4-(3-phenylpropyl)phenyl]but-2-enyl]amino]propanoate is C/C(=C\CNCCC(=O)OCl)c1ccc(CCCc2ccccc2)cc1.
What is the InChIKey of chloro 3-[[(E)-3-[4-(3-phenylpropyl)phenyl]but-2-enyl]amino]propanoate?
The InChIKey is GZDIUGZBDWQCEW-NBVRZTHBSA-N. The full InChI is InChI=1S/C22H26ClNO2/c1-18(14-16-24-17-15-22(25)26-23)21-12-10-20(11-13-21)9-5-8-19-6-3-2-4-7-19/h2-4,6-7,10-14,24H,5,8-9,15-17H2,1H3/b18-14+.
What are the key properties of chloro 3-[[(E)-3-[4-(3-phenylpropyl)phenyl]but-2-enyl]amino]propanoate?
chloro 3-[[(E)-3-[4-(3-phenylpropyl)phenyl]but-2-enyl]amino]propanoate has a molecular weight of 371.91 g/mol, XLogP of 4.94, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloro 3-[[(E)-3-[4-(3-phenylpropyl)phenyl]but-2-enyl]amino]propanoate is sourced from PubChem (CID 142758004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).