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

C27H40Cl2N4O2 — CID 44529129

IUPAC(E)-N-[5-[4-(cycloheptylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(NC(=O)NC2CCCCCC2)CC1
InChIInChI=1S/C27H40Cl2N4O2/c28-24-12-10-21(20-25(24)29)11-13-26(34)30-16-6-3-7-17-33-18-14-23(15-19-33)32-27(35)31-22-8-4-1-2-5-9-22/h10-13,20,22-23H,1-9,14-19H2,(H,30,34)(H2,31,32,35)/b13-11+
InChIKeyWHABAXSLOPAQDF-ACCUITESSA-N
MW523.55 g/mol
LogP5.78
Rot. Bonds10

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

(E)-N-[5-[4-(cycloheptylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide (PubChem CID 44529129) has the molecular formula C27H40Cl2N4O2 and a molecular weight of 523.55 g/mol. Its IUPAC name is (E)-N-[5-[4-(cycloheptylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[4-(cycloheptylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
PubChem CID44529129
Molecular FormulaC27H40Cl2N4O2
Molecular Weight523.55 g/mol
Exact Mass522.25
IUPAC Name(E)-N-[5-[4-(cycloheptylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(NC(=O)NC2CCCCCC2)CC1
InChIInChI=1S/C27H40Cl2N4O2/c28-24-12-10-21(20-25(24)29)11-13-26(34)30-16-6-3-7-17-33-18-14-23(15-19-33)32-27(35)31-22-8-4-1-2-5-9-22/h10-13,20,22-23H,1-9,14-19H2,(H,30,34)(H2,31,32,35)/b13-11+
InChIKeyWHABAXSLOPAQDF-ACCUITESSA-N
XLogP5.78
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.55
LogP ≤ 55.78
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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Related Compounds

(2E,2''E)-N,N''-Butane-1,4-diylbis[3-(3,4-dichlorophenyl)-acrylamide]
CID 6063194
(E)-3-(3,4-dichlorophenyl)-N-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]prop-2-enamide
CID 25141413
(E)-N-[5-[4-(cyclopentylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 44529130
(E)-N-[5-[4-(cyclohexylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 44529131
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-(2-phenylethylcarbamoylamino)piperidin-1-yl]pentyl]prop-2-enamide
CID 44529138
(2E,4E)-N-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pentyl]-5-(3,4-dichlorophenyl)penta-2,4-dienamide
CID 44533601
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-[methyl(2-phenylethylcarbamoyl)amino]piperidin-1-yl]pentyl]prop-2-enamide
CID 44533652
(E)-N-[(3S)-1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]pyrrolidin-3-yl]-3-phenylprop-2-enamide
CID 44533700
(E)-N-[2-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-4-yl]ethyl]-3-phenylprop-2-enamide
CID 44533705
(E)-N-[3-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-4-yl]propyl]-3-phenylprop-2-enamide
CID 44533710
(E)-N-[3-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-3-yl]propyl]-3-phenylprop-2-enamide
CID 44533716
(E)-N-[[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]methyl]-3-phenylprop-2-enamide
CID 44533721

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[4-(cycloheptylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[5-[4-(cycloheptylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide (CID 44529129) is (E)-N-[5-[4-(cycloheptylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[5-[4-(cycloheptylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[5-[4-(cycloheptylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(NC(=O)NC2CCCCCC2)CC1.
What is the InChIKey of (E)-N-[5-[4-(cycloheptylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The InChIKey is WHABAXSLOPAQDF-ACCUITESSA-N. The full InChI is InChI=1S/C27H40Cl2N4O2/c28-24-12-10-21(20-25(24)29)11-13-26(34)30-16-6-3-7-17-33-18-14-23(15-19-33)32-27(35)31-22-8-4-1-2-5-9-22/h10-13,20,22-23H,1-9,14-19H2,(H,30,34)(H2,31,32,35)/b13-11+.
What are the key properties of (E)-N-[5-[4-(cycloheptylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
(E)-N-[5-[4-(cycloheptylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide has a molecular weight of 523.55 g/mol, XLogP of 5.78, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[4-(cycloheptylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 44529129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).