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

C27H34Cl2N4O2 — CID 44529132

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(2-methylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide
SMILESCc1ccccc1NC(=O)NC1CCN(CCCCCNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C27H34Cl2N4O2/c1-20-7-3-4-8-25(20)32-27(35)31-22-13-17-33(18-14-22)16-6-2-5-15-30-26(34)12-10-21-9-11-23(28)24(29)19-21/h3-4,7-12,19,22H,2,5-6,13-18H2,1H3,(H,30,34)(H2,31,32,35)/b12-10+
InChIKeyIQYYPFMAVOITMR-ZRDIBKRKSA-N
MW517.50 g/mol
LogP5.89
Rot. Bonds10

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

(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(2-methylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide (PubChem CID 44529132) has the molecular formula C27H34Cl2N4O2 and a molecular weight of 517.50 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(2-methylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(2-methylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide
PubChem CID44529132
Molecular FormulaC27H34Cl2N4O2
Molecular Weight517.50 g/mol
Exact Mass516.21
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(2-methylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide
SMILESCc1ccccc1NC(=O)NC1CCN(CCCCCNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C27H34Cl2N4O2/c1-20-7-3-4-8-25(20)32-27(35)31-22-13-17-33(18-14-22)16-6-2-5-15-30-26(34)12-10-21-9-11-23(28)24(29)19-21/h3-4,7-12,19,22H,2,5-6,13-18H2,1H3,(H,30,34)(H2,31,32,35)/b12-10+
InChIKeyIQYYPFMAVOITMR-ZRDIBKRKSA-N
XLogP5.89
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.50
LogP ≤ 55.89
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-[(2-methylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(2-methylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide (CID 44529132) is (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(2-methylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(2-methylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(2-methylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide is Cc1ccccc1NC(=O)NC1CCN(CCCCCNC(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(2-methylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide?
The InChIKey is IQYYPFMAVOITMR-ZRDIBKRKSA-N. The full InChI is InChI=1S/C27H34Cl2N4O2/c1-20-7-3-4-8-25(20)32-27(35)31-22-13-17-33(18-14-22)16-6-2-5-15-30-26(34)12-10-21-9-11-23(28)24(29)19-21/h3-4,7-12,19,22H,2,5-6,13-18H2,1H3,(H,30,34)(H2,31,32,35)/b12-10+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(2-methylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[(2-methylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide has a molecular weight of 517.50 g/mol, XLogP of 5.89, 10 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-[(2-methylphenyl)carbamoylamino]piperidin-1-yl]pentyl]prop-2-enamide is sourced from PubChem (CID 44529132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).