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

C31H39Cl2N3O2 — CID 44533716

IUPAC(E)-N-[3-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-3-yl]propyl]-3-phenylprop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCCN1CCCC(CCCNC(=O)/C=C/c2ccccc2)C1
InChIInChI=1S/C31H39Cl2N3O2/c32-28-16-13-26(23-29(28)33)15-18-31(38)34-19-5-2-6-21-36-22-8-12-27(24-36)11-7-20-35-30(37)17-14-25-9-3-1-4-10-25/h1,3-4,9-10,13-18,23,27H,2,5-8,11-12,19-22,24H2,(H,34,38)(H,35,37)/b17-14+,18-15?
InChIKeyMTIBFGQHSSIDCG-ZGXOTOQRSA-N
MW556.58 g/mol
LogP6.61
Rot. Bonds14

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

(E)-N-[3-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-3-yl]propyl]-3-phenylprop-2-enamide (PubChem CID 44533716) has the molecular formula C31H39Cl2N3O2 and a molecular weight of 556.58 g/mol. Its IUPAC name is (E)-N-[3-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-3-yl]propyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-3-yl]propyl]-3-phenylprop-2-enamide
PubChem CID44533716
Molecular FormulaC31H39Cl2N3O2
Molecular Weight556.58 g/mol
Exact Mass555.24
IUPAC Name(E)-N-[3-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-3-yl]propyl]-3-phenylprop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCCN1CCCC(CCCNC(=O)/C=C/c2ccccc2)C1
InChIInChI=1S/C31H39Cl2N3O2/c32-28-16-13-26(23-29(28)33)15-18-31(38)34-19-5-2-6-21-36-22-8-12-27(24-36)11-7-20-35-30(37)17-14-25-9-3-1-4-10-25/h1,3-4,9-10,13-18,23,27H,2,5-8,11-12,19-22,24H2,(H,34,38)(H,35,37)/b17-14+,18-15?
InChIKeyMTIBFGQHSSIDCG-ZGXOTOQRSA-N
XLogP6.61
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.58
LogP ≤ 56.61
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-3-yl]propyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[3-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-3-yl]propyl]-3-phenylprop-2-enamide (CID 44533716) is (E)-N-[3-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-3-yl]propyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[3-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-3-yl]propyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[3-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-3-yl]propyl]-3-phenylprop-2-enamide is O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCCN1CCCC(CCCNC(=O)/C=C/c2ccccc2)C1.
What is the InChIKey of (E)-N-[3-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-3-yl]propyl]-3-phenylprop-2-enamide?
The InChIKey is MTIBFGQHSSIDCG-ZGXOTOQRSA-N. The full InChI is InChI=1S/C31H39Cl2N3O2/c32-28-16-13-26(23-29(28)33)15-18-31(38)34-19-5-2-6-21-36-22-8-12-27(24-36)11-7-20-35-30(37)17-14-25-9-3-1-4-10-25/h1,3-4,9-10,13-18,23,27H,2,5-8,11-12,19-22,24H2,(H,34,38)(H,35,37)/b17-14+,18-15?.
What are the key properties of (E)-N-[3-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-3-yl]propyl]-3-phenylprop-2-enamide?
(E)-N-[3-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-3-yl]propyl]-3-phenylprop-2-enamide has a molecular weight of 556.58 g/mol, XLogP of 6.61, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-3-yl]propyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 44533716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).