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

C31H39Cl2N3O2 — CID 45481261

IUPAC(E)-N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]propyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(CCCNC(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C31H39Cl2N3O2/c32-28-14-11-27(24-29(28)33)13-16-31(38)34-19-5-2-6-21-36-22-17-26(18-23-36)10-7-20-35-30(37)15-12-25-8-3-1-4-9-25/h1,3-4,8-9,11-16,24,26H,2,5-7,10,17-23H2,(H,34,38)(H,35,37)/b15-12+,16-13+
InChIKeyUYOYAWQYGOPBCL-WSGPNKEYSA-N
MW556.58 g/mol
LogP6.61
Rot. Bonds14

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

(E)-N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]propyl]-3-phenylprop-2-enamide (PubChem CID 45481261) has the molecular formula C31H39Cl2N3O2 and a molecular weight of 556.58 g/mol. Its IUPAC name is (E)-N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]propyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]propyl]-3-phenylprop-2-enamide
PubChem CID45481261
Molecular FormulaC31H39Cl2N3O2
Molecular Weight556.58 g/mol
Exact Mass555.24
IUPAC Name(E)-N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]propyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(CCCNC(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C31H39Cl2N3O2/c32-28-14-11-27(24-29(28)33)13-16-31(38)34-19-5-2-6-21-36-22-17-26(18-23-36)10-7-20-35-30(37)15-12-25-8-3-1-4-9-25/h1,3-4,8-9,11-16,24,26H,2,5-7,10,17-23H2,(H,34,38)(H,35,37)/b15-12+,16-13+
InChIKeyUYOYAWQYGOPBCL-WSGPNKEYSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]propyl]-2-phenylcyclopropane-1-carboxamide
CID 45481472
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide
CID 45480771
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-(2H-indazol-3-yl)piperidin-1-yl]pentyl]prop-2-enamide
CID 45481124
(E)-3-(4-chlorophenyl)-N-[5-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperazin-1-yl]pentyl]prop-2-enamide
CID 44529356
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3,5-dichlorophenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide
CID 44529158
N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]propyl]thiophene-2-carboxamide
CID 45481172
(E)-N-[5-[4-[(3-chloro-2-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 44529152
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide
CID 44529329
N-[4-[1-(2-phenylethyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
CID 54406074
3-(3-chlorophenyl)-N-[3-[4-[3-[3-(3-chlorophenyl)prop-2-enoylamino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 3586028
3-(3,4-dichlorophenyl)-N-[5-[3-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide
CID 44533732
(E)-N-[5-[4-[(3-chloro-4-fluorophenyl)carbamoylamino]piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 44529151

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]propyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]propyl]-3-phenylprop-2-enamide (CID 45481261) is (E)-N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]propyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]propyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]propyl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(CCCNC(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of (E)-N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]propyl]-3-phenylprop-2-enamide?
The InChIKey is UYOYAWQYGOPBCL-WSGPNKEYSA-N. The full InChI is InChI=1S/C31H39Cl2N3O2/c32-28-14-11-27(24-29(28)33)13-16-31(38)34-19-5-2-6-21-36-22-17-26(18-23-36)10-7-20-35-30(37)15-12-25-8-3-1-4-9-25/h1,3-4,8-9,11-16,24,26H,2,5-7,10,17-23H2,(H,34,38)(H,35,37)/b15-12+,16-13+.
What are the key properties of (E)-N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]propyl]-3-phenylprop-2-enamide?
(E)-N-[3-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-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-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]propyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 45481261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).