N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-5-oxo-4-(3-piperidin-1-ylpropylamino)-2H-pyrrole-3-carboxamide

C24H34Cl2N4O2 — CID 90315197

IUPACN-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-5-oxo-4-(3-piperidin-1-ylpropylamino)-2H-pyrrole-3-carboxamide
SMILESCCN1CC(C(=O)NCCCc2ccc(Cl)c(Cl)c2)=C(NCCCN2CCCCC2)C1=O
InChIInChI=1S/C24H34Cl2N4O2/c1-2-30-17-19(22(24(30)32)27-12-7-15-29-13-4-3-5-14-29)23(31)28-11-6-8-18-9-10-20(25)21(26)16-18/h9-10,16,27H,2-8,11-15,17H2,1H3,(H,28,31)
InChIKeyAPIABORIIIFDEJ-UHFFFAOYSA-N
MW481.47 g/mol
LogP3.62
Rot. Bonds11

About N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-5-oxo-4-(3-piperidin-1-ylpropylamino)-2H-pyrrole-3-carboxamide

N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-5-oxo-4-(3-piperidin-1-ylpropylamino)-2H-pyrrole-3-carboxamide (PubChem CID 90315197) has the molecular formula C24H34Cl2N4O2 and a molecular weight of 481.47 g/mol. Its IUPAC name is N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-5-oxo-4-(3-piperidin-1-ylpropylamino)-2H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-5-oxo-4-(3-piperidin-1-ylpropylamino)-2H-pyrrole-3-carboxamide
PubChem CID90315197
Molecular FormulaC24H34Cl2N4O2
Molecular Weight481.47 g/mol
Exact Mass480.21
IUPAC NameN-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-5-oxo-4-(3-piperidin-1-ylpropylamino)-2H-pyrrole-3-carboxamide
SMILESCCN1CC(C(=O)NCCCc2ccc(Cl)c(Cl)c2)=C(NCCCN2CCCCC2)C1=O
InChIInChI=1S/C24H34Cl2N4O2/c1-2-30-17-19(22(24(30)32)27-12-7-15-29-13-4-3-5-14-29)23(31)28-11-6-8-18-9-10-20(25)21(26)16-18/h9-10,16,27H,2-8,11-15,17H2,1H3,(H,28,31)
InChIKeyAPIABORIIIFDEJ-UHFFFAOYSA-N
XLogP3.62
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.47
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[2-(3,4-Dichloro-phenyl)-ethylamino]-1-(3-methyl-but-2-enyl)-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 10453927
N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-4-(methylamino)-5-oxo-2H-pyrrole-3-carboxamide
CID 89489635
N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-5-oxo-4-(2-propan-2-yloxyethylamino)-2H-pyrrole-3-carboxamide
CID 90314195
5-[2-(3,4-Dichloro-phenyl)-ethylamino]-1-propyl-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 10022599
(E)-N-[5-[4-(cyclopentylcarbamoylamino)piperidin-1-yl]pentyl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 44529130
(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-[[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]methyl]-3-phenylprop-2-enamide
CID 44533721
5-[2-(3,4-Dichloro-phenyl)-ethylamino]-1-hexyl-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 10364868
5-[2-(3,4-Dichloro-phenyl)-ethylamino]-1-methyl-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 10383281
N-cyclohexyl-3-((3,4-dichlorophenethyl)amino)-N-(2-((3-(piperidin-1-yl)propyl)amino)ethyl)propanamide
CID 118692869
N-cyclohexyl-3-((3,4-dichlorophenethyl)amino)-N-(2-((3-(pyrrolidin-1-yl)propyl)amino)ethyl)propanamide
CID 118692899
N-cyclohexyl-3-((3,4-dichlorophenethyl)amino)-N-(2-((2-(pyrrolidin-1-yl)ethyl)amino)ethyl)propanamide
CID 118692924

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-5-oxo-4-(3-piperidin-1-ylpropylamino)-2H-pyrrole-3-carboxamide?
The IUPAC name of N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-5-oxo-4-(3-piperidin-1-ylpropylamino)-2H-pyrrole-3-carboxamide (CID 90315197) is N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-5-oxo-4-(3-piperidin-1-ylpropylamino)-2H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-5-oxo-4-(3-piperidin-1-ylpropylamino)-2H-pyrrole-3-carboxamide?
The canonical SMILES for N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-5-oxo-4-(3-piperidin-1-ylpropylamino)-2H-pyrrole-3-carboxamide is CCN1CC(C(=O)NCCCc2ccc(Cl)c(Cl)c2)=C(NCCCN2CCCCC2)C1=O.
What is the InChIKey of N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-5-oxo-4-(3-piperidin-1-ylpropylamino)-2H-pyrrole-3-carboxamide?
The InChIKey is APIABORIIIFDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34Cl2N4O2/c1-2-30-17-19(22(24(30)32)27-12-7-15-29-13-4-3-5-14-29)23(31)28-11-6-8-18-9-10-20(25)21(26)16-18/h9-10,16,27H,2-8,11-15,17H2,1H3,(H,28,31).
What are the key properties of N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-5-oxo-4-(3-piperidin-1-ylpropylamino)-2H-pyrrole-3-carboxamide?
N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-5-oxo-4-(3-piperidin-1-ylpropylamino)-2H-pyrrole-3-carboxamide has a molecular weight of 481.47 g/mol, XLogP of 3.62, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-5-oxo-4-(3-piperidin-1-ylpropylamino)-2H-pyrrole-3-carboxamide is sourced from PubChem (CID 90315197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).