3-[3-[2-chloro-4-(4-phenylbutoxy)phenyl]prop-2-enylamino]propanoic acid;hydrochloride

C22H27Cl2NO3 — CID 66853331

IUPAC3-[3-[2-chloro-4-(4-phenylbutoxy)phenyl]prop-2-enylamino]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCNCC=Cc1ccc(OCCCCc2ccccc2)cc1Cl
InChIInChI=1S/C22H26ClNO3.ClH/c23-21-17-20(27-16-5-4-9-18-7-2-1-3-8-18)12-11-19(21)10-6-14-24-15-13-22(25)26;/h1-3,6-8,10-12,17,24H,4-5,9,13-16H2,(H,25,26);1H
InChIKeyWYRNLNBCZJQZGS-UHFFFAOYSA-N
MW424.37 g/mol
LogP5.24
Rot. Bonds12

About 3-[3-[2-chloro-4-(4-phenylbutoxy)phenyl]prop-2-enylamino]propanoic acid;hydrochloride

3-[3-[2-chloro-4-(4-phenylbutoxy)phenyl]prop-2-enylamino]propanoic acid;hydrochloride (PubChem CID 66853331) has the molecular formula C22H27Cl2NO3 and a molecular weight of 424.37 g/mol. Its IUPAC name is 3-[3-[2-chloro-4-(4-phenylbutoxy)phenyl]prop-2-enylamino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[3-[2-chloro-4-(4-phenylbutoxy)phenyl]prop-2-enylamino]propanoic acid;hydrochloride
PubChem CID66853331
Molecular FormulaC22H27Cl2NO3
Molecular Weight424.37 g/mol
Exact Mass423.14
IUPAC Name3-[3-[2-chloro-4-(4-phenylbutoxy)phenyl]prop-2-enylamino]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCNCC=Cc1ccc(OCCCCc2ccccc2)cc1Cl
InChIInChI=1S/C22H26ClNO3.ClH/c23-21-17-20(27-16-5-4-9-18-7-2-1-3-8-18)12-11-19(21)10-6-14-24-15-13-22(25)26;/h1-3,6-8,10-12,17,24H,4-5,9,13-16H2,(H,25,26);1H
InChIKeyWYRNLNBCZJQZGS-UHFFFAOYSA-N
XLogP5.24
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.37
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[(E)-3-[2-chloro-4-[2-(4-phenylphenyl)ethoxy]phenyl]prop-2-enyl]amino]propanoic acid
CID 23121218
3-[[(E)-3-[2-chloro-4-[(4-pentylphenyl)methoxy]phenyl]prop-2-enyl]amino]propanoic acid;hydrochloride
CID 66853227
3-[3-[2-chloro-4-[(4-phenylphenyl)methoxy]phenyl]prop-2-enylamino]propanoic acid;hydrochloride
CID 66853036
3-[3-[2-chloro-4-[(4-propylphenyl)methoxy]phenyl]prop-2-enylamino]propanoic acid;hydrochloride
CID 66853387
3-[3-[2-chloro-4-[(4-cyclohexylphenyl)methoxy]phenyl]prop-2-enylamino]propanoic acid
CID 66852913
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-[[(E)-3-phenylprop-2-enyl]amino]propanoic acid;hydrochloride
CID 163331518
3-[3-[4-[3-(2-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid
CID 23121519
3-[[(E)-3-[4-(4-phenylbutoxy)phenyl]prop-2-enoyl]amino]propanoic acid
CID 10109549
3-[[3-(9-phenylnonoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121175
3-[[3-(8-phenyloctoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121710

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-chloro-4-(4-phenylbutoxy)phenyl]prop-2-enylamino]propanoic acid;hydrochloride?
The IUPAC name of 3-[3-[2-chloro-4-(4-phenylbutoxy)phenyl]prop-2-enylamino]propanoic acid;hydrochloride (CID 66853331) is 3-[3-[2-chloro-4-(4-phenylbutoxy)phenyl]prop-2-enylamino]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[3-[2-chloro-4-(4-phenylbutoxy)phenyl]prop-2-enylamino]propanoic acid;hydrochloride?
The canonical SMILES for 3-[3-[2-chloro-4-(4-phenylbutoxy)phenyl]prop-2-enylamino]propanoic acid;hydrochloride is Cl.O=C(O)CCNCC=Cc1ccc(OCCCCc2ccccc2)cc1Cl.
What is the InChIKey of 3-[3-[2-chloro-4-(4-phenylbutoxy)phenyl]prop-2-enylamino]propanoic acid;hydrochloride?
The InChIKey is WYRNLNBCZJQZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO3.ClH/c23-21-17-20(27-16-5-4-9-18-7-2-1-3-8-18)12-11-19(21)10-6-14-24-15-13-22(25)26;/h1-3,6-8,10-12,17,24H,4-5,9,13-16H2,(H,25,26);1H.
What are the key properties of 3-[3-[2-chloro-4-(4-phenylbutoxy)phenyl]prop-2-enylamino]propanoic acid;hydrochloride?
3-[3-[2-chloro-4-(4-phenylbutoxy)phenyl]prop-2-enylamino]propanoic acid;hydrochloride has a molecular weight of 424.37 g/mol, XLogP of 5.24, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-chloro-4-(4-phenylbutoxy)phenyl]prop-2-enylamino]propanoic acid;hydrochloride is sourced from PubChem (CID 66853331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).