(E)-N-[[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]methyl]-3-phenylprop-2-enamide

C29H35Cl2N3O2 — CID 44533721

IUPAC(E)-N-[[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]methyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCCC(CNC(=O)/C=C/c2ccccc2)C1
InChIInChI=1S/C29H35Cl2N3O2/c30-26-14-11-24(20-27(26)31)13-16-28(35)32-17-5-2-6-18-34-19-7-10-25(22-34)21-33-29(36)15-12-23-8-3-1-4-9-23/h1,3-4,8-9,11-16,20,25H,2,5-7,10,17-19,21-22H2,(H,32,35)(H,33,36)/b15-12+,16-13+
InChIKeyCBLNDHFSGGQIGI-WSGPNKEYSA-N
MW528.52 g/mol
LogP5.83
Rot. Bonds12

About (E)-N-[[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]methyl]-3-phenylprop-2-enamide

(E)-N-[[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]methyl]-3-phenylprop-2-enamide (PubChem CID 44533721) has the molecular formula C29H35Cl2N3O2 and a molecular weight of 528.52 g/mol. Its IUPAC name is (E)-N-[[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]methyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]methyl]-3-phenylprop-2-enamide
PubChem CID44533721
Molecular FormulaC29H35Cl2N3O2
Molecular Weight528.52 g/mol
Exact Mass527.21
IUPAC Name(E)-N-[[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]methyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCCC(CNC(=O)/C=C/c2ccccc2)C1
InChIInChI=1S/C29H35Cl2N3O2/c30-26-14-11-24(20-27(26)31)13-16-28(35)32-17-5-2-6-18-34-19-7-10-25(22-34)21-33-29(36)15-12-23-8-3-1-4-9-23/h1,3-4,8-9,11-16,20,25H,2,5-7,10,17-19,21-22H2,(H,32,35)(H,33,36)/b15-12+,16-13+
InChIKeyCBLNDHFSGGQIGI-WSGPNKEYSA-N
XLogP5.83
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.52
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-((1S)-3-(4-(2-(3,4-dichlorophenyl)-N-ethylacetamido)piperidin-1-yl)-1-phenylbutyl)cyclobutanecarboxamide
CID 44590586
(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one
CID 5388807
5-[2-(3,4-Dichloro-phenyl)-ethylamino]-1-(3-methyl-but-2-enyl)-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 10453927
N-[4-[4-(2-Acetylamino-ethyl)-piperidin-1-yl]-2-(3,4-dichloro-phenyl)-butyl]-N-methyl-benzamide
CID 22405753
(E)-1-(4-((4-(4-chlorophenyl)piperidin-1-yl)methyl)piperidin-1-yl)-3-(3,4-dichlorophenyl)prop-2-en-1-one
CID 25033361
N-[1''-(3,4-Dichloro-benzyl)-[1,4'']bipiperidinyl-3-ylmethyl]-acetamide
CID 44399552
Cyclohexanecarboxylic acid [1''-(3,4-dichloro-benzyl)-[1,4'']bipiperidinyl-3-ylmethyl]-amide
CID 44399573
N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-5-oxo-4-(3-piperidin-1-ylpropylamino)-2H-pyrrole-3-carboxamide
CID 90315197
5-[2-(3,4-Dichloro-phenyl)-ethylamino]-1-propyl-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 10022599
2-(3-benzylamino-2-oxo-1,2-dihydropyridin-1-yl)-N-(3,4-dichlorobenzyl)acetamide
CID 44241632
(2E,2''E)-N,N''-Butane-1,4-diylbis[3-(3,4-dichlorophenyl)-acrylamide]
CID 6063194
3-(2-chlorophenyl)-N-[3-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]propyl]prop-2-enamide
CID 6622220

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]methyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]methyl]-3-phenylprop-2-enamide (CID 44533721) is (E)-N-[[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]methyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]methyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]methyl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCCC(CNC(=O)/C=C/c2ccccc2)C1.
What is the InChIKey of (E)-N-[[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]methyl]-3-phenylprop-2-enamide?
The InChIKey is CBLNDHFSGGQIGI-WSGPNKEYSA-N. The full InChI is InChI=1S/C29H35Cl2N3O2/c30-26-14-11-24(20-27(26)31)13-16-28(35)32-17-5-2-6-18-34-19-7-10-25(22-34)21-33-29(36)15-12-23-8-3-1-4-9-23/h1,3-4,8-9,11-16,20,25H,2,5-7,10,17-19,21-22H2,(H,32,35)(H,33,36)/b15-12+,16-13+.
What are the key properties of (E)-N-[[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]methyl]-3-phenylprop-2-enamide?
(E)-N-[[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]methyl]-3-phenylprop-2-enamide has a molecular weight of 528.52 g/mol, XLogP of 5.83, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]methyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 44533721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).