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

C29H38Cl2N4O2 — CID 44533520

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(4-propan-2-ylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide
SMILESCC(C)c1ccc(NC(=O)NC2CCN(CCCCCNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C29H38Cl2N4O2/c1-21(2)23-8-10-24(11-9-23)33-29(37)34-25-14-18-35(19-15-25)17-5-3-4-16-32-28(36)13-7-22-6-12-26(30)27(31)20-22/h6-13,20-21,25H,3-5,14-19H2,1-2H3,(H,32,36)(H2,33,34,37)/b13-7+
InChIKeyHDSUPVPWCKQFOQ-NTUHNPAUSA-N
MW545.56 g/mol
LogP6.70
Rot. Bonds11

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

(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(4-propan-2-ylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide (PubChem CID 44533520) has the molecular formula C29H38Cl2N4O2 and a molecular weight of 545.56 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(4-propan-2-ylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(4-propan-2-ylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide
PubChem CID44533520
Molecular FormulaC29H38Cl2N4O2
Molecular Weight545.56 g/mol
Exact Mass544.24
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(4-propan-2-ylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide
SMILESCC(C)c1ccc(NC(=O)NC2CCN(CCCCCNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C29H38Cl2N4O2/c1-21(2)23-8-10-24(11-9-23)33-29(37)34-25-14-18-35(19-15-25)17-5-3-4-16-32-28(36)13-7-22-6-12-26(30)27(31)20-22/h6-13,20-21,25H,3-5,14-19H2,1-2H3,(H,32,36)(H2,33,34,37)/b13-7+
InChIKeyHDSUPVPWCKQFOQ-NTUHNPAUSA-N
XLogP6.70
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.56
LogP ≤ 56.70
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-[4-[(4-propan-2-ylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(4-propan-2-ylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide (CID 44533520) is (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(4-propan-2-ylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(4-propan-2-ylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(4-propan-2-ylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide is CC(C)c1ccc(NC(=O)NC2CCN(CCCCCNC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC2)cc1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(4-propan-2-ylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide?
The InChIKey is HDSUPVPWCKQFOQ-NTUHNPAUSA-N. The full InChI is InChI=1S/C29H38Cl2N4O2/c1-21(2)23-8-10-24(11-9-23)33-29(37)34-25-14-18-35(19-15-25)17-5-3-4-16-32-28(36)13-7-22-6-12-26(30)27(31)20-22/h6-13,20-21,25H,3-5,14-19H2,1-2H3,(H,32,36)(H2,33,34,37)/b13-7+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(4-propan-2-ylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(4-propan-2-ylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide has a molecular weight of 545.56 g/mol, XLogP of 6.70, 11 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-[4-[(4-propan-2-ylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide is sourced from PubChem (CID 44533520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).