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

C31H39Cl2N3O3 — CID 44534199

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)NCCC1CCN(CCCCCNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C31H39Cl2N3O3/c1-39-29-8-4-3-7-26(29)11-14-31(38)35-19-15-24-16-21-36(22-17-24)20-6-2-5-18-34-30(37)13-10-25-9-12-27(32)28(33)23-25/h3-4,7-14,23-24H,2,5-6,15-22H2,1H3,(H,34,37)(H,35,38)/b13-10+,14-11+
InChIKeyNHHJTCJKODJCQG-IFQMDVHZSA-N
MW572.58 g/mol
LogP6.23
Rot. Bonds14

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

(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide (PubChem CID 44534199) has the molecular formula C31H39Cl2N3O3 and a molecular weight of 572.58 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide
PubChem CID44534199
Molecular FormulaC31H39Cl2N3O3
Molecular Weight572.58 g/mol
Exact Mass571.24
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)NCCC1CCN(CCCCCNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C31H39Cl2N3O3/c1-39-29-8-4-3-7-26(29)11-14-31(38)35-19-15-24-16-21-36(22-17-24)20-6-2-5-18-34-30(37)13-10-25-9-12-27(32)28(33)23-25/h3-4,7-14,23-24H,2,5-6,15-22H2,1H3,(H,34,37)(H,35,38)/b13-10+,14-11+
InChIKeyNHHJTCJKODJCQG-IFQMDVHZSA-N
XLogP6.23
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.58
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide (CID 44534199) is (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide is COc1ccccc1/C=C/C(=O)NCCC1CCN(CCCCCNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide?
The InChIKey is NHHJTCJKODJCQG-IFQMDVHZSA-N. The full InChI is InChI=1S/C31H39Cl2N3O3/c1-39-29-8-4-3-7-26(29)11-14-31(38)35-19-15-24-16-21-36(22-17-24)20-6-2-5-18-34-30(37)13-10-25-9-12-27(32)28(33)23-25/h3-4,7-14,23-24H,2,5-6,15-22H2,1H3,(H,34,37)(H,35,38)/b13-10+,14-11+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide has a molecular weight of 572.58 g/mol, XLogP of 6.23, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]ethyl]piperidin-1-yl]pentyl]prop-2-enamide is sourced from PubChem (CID 44534199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).