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

C32H44Cl2N4O2 — CID 44533644

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[5-[3-[3-[(4-propan-2-ylphenyl)carbamoylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide
SMILESCC(C)c1ccc(NC(=O)NCCCC2CCCN(CCCCCNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)C2)cc1
InChIInChI=1S/C32H44Cl2N4O2/c1-24(2)27-12-14-28(15-13-27)37-32(40)36-19-6-8-26-9-7-21-38(23-26)20-5-3-4-18-35-31(39)17-11-25-10-16-29(33)30(34)22-25/h10-17,22,24,26H,3-9,18-21,23H2,1-2H3,(H,35,39)(H2,36,37,40)/b17-11+
InChIKeyYIYGCJCPGKWKQB-GZTJUZNOSA-N
MW587.64 g/mol
LogP7.73
Rot. Bonds14

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

(E)-3-(3,4-dichlorophenyl)-N-[5-[3-[3-[(4-propan-2-ylphenyl)carbamoylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide (PubChem CID 44533644) has the molecular formula C32H44Cl2N4O2 and a molecular weight of 587.64 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[3-[(4-propan-2-ylphenyl)carbamoylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[5-[3-[3-[(4-propan-2-ylphenyl)carbamoylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide
PubChem CID44533644
Molecular FormulaC32H44Cl2N4O2
Molecular Weight587.64 g/mol
Exact Mass586.28
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[5-[3-[3-[(4-propan-2-ylphenyl)carbamoylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide
SMILESCC(C)c1ccc(NC(=O)NCCCC2CCCN(CCCCCNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)C2)cc1
InChIInChI=1S/C32H44Cl2N4O2/c1-24(2)27-12-14-28(15-13-27)37-32(40)36-19-6-8-26-9-7-21-38(23-26)20-5-3-4-18-35-31(39)17-11-25-10-16-29(33)30(34)22-25/h10-17,22,24,26H,3-9,18-21,23H2,1-2H3,(H,35,39)(H2,36,37,40)/b17-11+
InChIKeyYIYGCJCPGKWKQB-GZTJUZNOSA-N
XLogP7.73
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.64
LogP ≤ 57.73
H-Bond Donors ≤ 53
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)-3-(3,4-dichlorophenyl)-N-[5-[3-[3-[(4-propan-2-ylphenyl)carbamoylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[3-[(4-propan-2-ylphenyl)carbamoylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide (CID 44533644) is (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[3-[(4-propan-2-ylphenyl)carbamoylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[3-[(4-propan-2-ylphenyl)carbamoylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[3-[(4-propan-2-ylphenyl)carbamoylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide is CC(C)c1ccc(NC(=O)NCCCC2CCCN(CCCCCNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)C2)cc1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[3-[(4-propan-2-ylphenyl)carbamoylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide?
The InChIKey is YIYGCJCPGKWKQB-GZTJUZNOSA-N. The full InChI is InChI=1S/C32H44Cl2N4O2/c1-24(2)27-12-14-28(15-13-27)37-32(40)36-19-6-8-26-9-7-21-38(23-26)20-5-3-4-18-35-31(39)17-11-25-10-16-29(33)30(34)22-25/h10-17,22,24,26H,3-9,18-21,23H2,1-2H3,(H,35,39)(H2,36,37,40)/b17-11+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[3-[(4-propan-2-ylphenyl)carbamoylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[5-[3-[3-[(4-propan-2-ylphenyl)carbamoylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide has a molecular weight of 587.64 g/mol, XLogP of 7.73, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-N-[5-[3-[3-[(4-propan-2-ylphenyl)carbamoylamino]propyl]piperidin-1-yl]pentyl]prop-2-enamide is sourced from PubChem (CID 44533644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).