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

C25H36Cl2N4O2 — CID 44529130

IUPAC(E)-N-[5-[4-(cyclopentylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(NC(=O)NC2CCCC2)CC1
InChIInChI=1S/C25H36Cl2N4O2/c26-22-10-8-19(18-23(22)27)9-11-24(32)28-14-4-1-5-15-31-16-12-21(13-17-31)30-25(33)29-20-6-2-3-7-20/h8-11,18,20-21H,1-7,12-17H2,(H,28,32)(H2,29,30,33)/b11-9+
InChIKeyZJUOUYLBADLLMG-PKNBQFBNSA-N
MW495.50 g/mol
LogP5.00
Rot. Bonds10

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

(E)-N-[5-[4-(cyclopentylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide (PubChem CID 44529130) has the molecular formula C25H36Cl2N4O2 and a molecular weight of 495.50 g/mol. Its IUPAC name is (E)-N-[5-[4-(cyclopentylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[4-(cyclopentylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
PubChem CID44529130
Molecular FormulaC25H36Cl2N4O2
Molecular Weight495.50 g/mol
Exact Mass494.22
IUPAC Name(E)-N-[5-[4-(cyclopentylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(NC(=O)NC2CCCC2)CC1
InChIInChI=1S/C25H36Cl2N4O2/c26-22-10-8-19(18-23(22)27)9-11-24(32)28-14-4-1-5-15-31-16-12-21(13-17-31)30-25(33)29-20-6-2-3-7-20/h8-11,18,20-21H,1-7,12-17H2,(H,28,32)(H2,29,30,33)/b11-9+
InChIKeyZJUOUYLBADLLMG-PKNBQFBNSA-N
XLogP5.00
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.50
LogP ≤ 55.00
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-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-5-oxo-4-(3-piperidin-1-ylpropylamino)-2H-pyrrole-3-carboxamide
CID 90315197
(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
N-(3,4-dichlorobenzyl)-4-cyclopentylpiperazine-1-carboxamide
CID 44418575
(E)-N-[5-[4-(cycloheptylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 44529129
(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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[4-(cyclopentylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[5-[4-(cyclopentylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide (CID 44529130) is (E)-N-[5-[4-(cyclopentylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[5-[4-(cyclopentylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[5-[4-(cyclopentylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(NC(=O)NC2CCCC2)CC1.
What is the InChIKey of (E)-N-[5-[4-(cyclopentylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
The InChIKey is ZJUOUYLBADLLMG-PKNBQFBNSA-N. The full InChI is InChI=1S/C25H36Cl2N4O2/c26-22-10-8-19(18-23(22)27)9-11-24(32)28-14-4-1-5-15-31-16-12-21(13-17-31)30-25(33)29-20-6-2-3-7-20/h8-11,18,20-21H,1-7,12-17H2,(H,28,32)(H2,29,30,33)/b11-9+.
What are the key properties of (E)-N-[5-[4-(cyclopentylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide?
(E)-N-[5-[4-(cyclopentylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide has a molecular weight of 495.50 g/mol, XLogP of 5.00, 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-(cyclopentylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 44529130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).