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

C26H38Cl2N4O2 — CID 44529131

IUPAC(E)-N-[5-[4-(cyclohexylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(NC(=O)NC2CCCCC2)CC1
InChIInChI=1S/C26H38Cl2N4O2/c27-23-11-9-20(19-24(23)28)10-12-25(33)29-15-5-2-6-16-32-17-13-22(14-18-32)31-26(34)30-21-7-3-1-4-8-21/h9-12,19,21-22H,1-8,13-18H2,(H,29,33)(H2,30,31,34)/b12-10+
InChIKeyPCDAUNNOONGPHS-ZRDIBKRKSA-N
MW509.52 g/mol
LogP5.39
Rot. Bonds10

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

(E)-N-[5-[4-(cyclohexylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide (PubChem CID 44529131) has the molecular formula C26H38Cl2N4O2 and a molecular weight of 509.52 g/mol. Its IUPAC name is (E)-N-[5-[4-(cyclohexylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[4-(cyclohexylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
PubChem CID44529131
Molecular FormulaC26H38Cl2N4O2
Molecular Weight509.52 g/mol
Exact Mass508.24
IUPAC Name(E)-N-[5-[4-(cyclohexylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(NC(=O)NC2CCCCC2)CC1
InChIInChI=1S/C26H38Cl2N4O2/c27-23-11-9-20(19-24(23)28)10-12-25(33)29-15-5-2-6-16-32-17-13-22(14-18-32)31-26(34)30-21-7-3-1-4-8-21/h9-12,19,21-22H,1-8,13-18H2,(H,29,33)(H2,30,31,34)/b12-10+
InChIKeyPCDAUNNOONGPHS-ZRDIBKRKSA-N
XLogP5.39
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.52
LogP ≤ 55.39
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

N-[(1S)-3-[4-[(3,4-dichlorophenyl)methylcarbamoyl-ethyl-amino]-1-piperidyl]-1-phenyl-butyl]cyclobutanecarboxamide
CID 44590720
5-[2-(3,4-Dichloro-phenyl)-ethylamino]-1-(3-methyl-but-2-enyl)-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 10453927
5-[2-(3,4-Dichloro-phenyl)-ethylamino]-1-propyl-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 10022599
(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
3-(3,4-dichlorophenyl)-N-[1-(2-phenylethyl)piperidin-4-yl]prop-2-enamide;2,2,2-trifluoroacetic acid
CID 44526997
(E)-N-[5-[4-(cycloheptylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 44529129
(E)-N-[5-[4-(cyclopentylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 44529130
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-(2-phenylethylcarbamoylamino)piperidin-1-yl]pentyl]prop-2-enamide
CID 44529138
3-chloro-N-[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-4-yl]benzamide
CID 44529305
(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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[4-(cyclohexylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[5-[4-(cyclohexylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide (CID 44529131) is (E)-N-[5-[4-(cyclohexylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[5-[4-(cyclohexylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[5-[4-(cyclohexylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(NC(=O)NC2CCCCC2)CC1.
What is the InChIKey of (E)-N-[5-[4-(cyclohexylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The InChIKey is PCDAUNNOONGPHS-ZRDIBKRKSA-N. The full InChI is InChI=1S/C26H38Cl2N4O2/c27-23-11-9-20(19-24(23)28)10-12-25(33)29-15-5-2-6-16-32-17-13-22(14-18-32)31-26(34)30-21-7-3-1-4-8-21/h9-12,19,21-22H,1-8,13-18H2,(H,29,33)(H2,30,31,34)/b12-10+.
What are the key properties of (E)-N-[5-[4-(cyclohexylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
(E)-N-[5-[4-(cyclohexylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide has a molecular weight of 509.52 g/mol, XLogP of 5.39, 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-(cyclohexylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 44529131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).