N-[2-[4-[4-chloro-2-(3-pyrrolidin-1-ylpropyl)phenyl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxamide;2,4-dichloro-1-methylbenzene

C32H43Cl3N4O2 — CID 143553451

IUPACN-[2-[4-[4-chloro-2-(3-pyrrolidin-1-ylpropyl)phenyl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxamide;2,4-dichloro-1-methylbenzene
SMILESCc1ccc(Cl)cc1Cl.O=C(CNC(=O)N1CCCC1)N1CCC(c2ccc(Cl)cc2CCCN2CCCC2)CC1
InChIInChI=1S/C25H37ClN4O2.C7H6Cl2/c26-22-7-8-23(21(18-22)6-5-13-28-11-1-2-12-28)20-9-16-29(17-10-20)24(31)19-27-25(32)30-14-3-4-15-30;1-5-2-3-6(8)4-7(5)9/h7-8,18,20H,1-6,9-17,19H2,(H,27,32);2-4H,1H3
InChIKeyFXARUMMVHMUFTI-UHFFFAOYSA-N
MW622.08 g/mol
LogP7.18
Rot. Bonds7

About N-[2-[4-[4-chloro-2-(3-pyrrolidin-1-ylpropyl)phenyl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxamide;2,4-dichloro-1-methylbenzene

N-[2-[4-[4-chloro-2-(3-pyrrolidin-1-ylpropyl)phenyl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxamide;2,4-dichloro-1-methylbenzene (PubChem CID 143553451) has the molecular formula C32H43Cl3N4O2 and a molecular weight of 622.08 g/mol. Its IUPAC name is N-[2-[4-[4-chloro-2-(3-pyrrolidin-1-ylpropyl)phenyl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxamide;2,4-dichloro-1-methylbenzene.

Molecular Properties

Compound NameN-[2-[4-[4-chloro-2-(3-pyrrolidin-1-ylpropyl)phenyl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxamide;2,4-dichloro-1-methylbenzene
PubChem CID143553451
Molecular FormulaC32H43Cl3N4O2
Molecular Weight622.08 g/mol
Exact Mass620.25
IUPAC NameN-[2-[4-[4-chloro-2-(3-pyrrolidin-1-ylpropyl)phenyl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxamide;2,4-dichloro-1-methylbenzene
SMILESCc1ccc(Cl)cc1Cl.O=C(CNC(=O)N1CCCC1)N1CCC(c2ccc(Cl)cc2CCCN2CCCC2)CC1
InChIInChI=1S/C25H37ClN4O2.C7H6Cl2/c26-22-7-8-23(21(18-22)6-5-13-28-11-1-2-12-28)20-9-16-29(17-10-20)24(31)19-27-25(32)30-14-3-4-15-30;1-5-2-3-6(8)4-7(5)9/h7-8,18,20H,1-6,9-17,19H2,(H,27,32);2-4H,1H3
InChIKeyFXARUMMVHMUFTI-UHFFFAOYSA-N
XLogP7.18
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.08
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-chloro-4-methylbenzene;N-[2-[4-[4-chloro-2-(1-methylpiperidin-3-yl)oxyphenyl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxamide
CID 143553469
2-amino-1-[4-[4-chloro-2-(2-methyl-3-pyrrolidin-1-ylpropyl)phenyl]piperidin-1-yl]ethanone;1-chloro-4-methylbenzene
CID 143528230
N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[2-(3-pyrrolidin-1-ylpropoxy)phenyl]piperidin-1-yl]propan-2-yl]pyrrolidine-1-carboxamide;hydrochloride
CID 24831935
2-amino-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]ethanone;4-chloro-2-fluoro-1-methylbenzene
CID 143553453
(2R)-3-(2,4-dichlorophenyl)-2-piperidin-1-yl-1-[4-[2-(2-pyrrolidin-1-ylethyl)phenyl]piperidin-1-yl]propan-1-one;dihydrochloride
CID 42600572
1-[3-(2,4-dichlorophenyl)propylcarbamoyl]piperidine-3-carboxylic acid
CID 122004839
2,5-dichloro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide
CID 70640697
2,4-dichloro-1-methylbenzene;methyl 2-[(3-fluoroazetidine-1-carbonyl)amino]acetate
CID 143553482
4-methyl-N-(2-oxo-2-piperidin-1-ylethyl)piperidine-1-carboxamide
CID 115583845
N-[(2R)-1-[4-[4-chloro-2-[(2R)-2-[(dimethylamino)methyl]butyl]phenyl]piperidin-1-yl]-3-(4-chloro-2-fluorophenyl)-1-oxopropan-2-yl]pyrrolidine-1-carboxamide
CID 58222017
2-(3-chloroanilino)-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide
CID 47145291
2,4-dichloro-N-[2-[[2-(3-ethylpiperidin-1-yl)-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 55655097

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-chloro-2-(3-pyrrolidin-1-ylpropyl)phenyl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxamide;2,4-dichloro-1-methylbenzene?
The IUPAC name of N-[2-[4-[4-chloro-2-(3-pyrrolidin-1-ylpropyl)phenyl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxamide;2,4-dichloro-1-methylbenzene (CID 143553451) is N-[2-[4-[4-chloro-2-(3-pyrrolidin-1-ylpropyl)phenyl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxamide;2,4-dichloro-1-methylbenzene.
What is the SMILES notation for N-[2-[4-[4-chloro-2-(3-pyrrolidin-1-ylpropyl)phenyl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxamide;2,4-dichloro-1-methylbenzene?
The canonical SMILES for N-[2-[4-[4-chloro-2-(3-pyrrolidin-1-ylpropyl)phenyl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxamide;2,4-dichloro-1-methylbenzene is Cc1ccc(Cl)cc1Cl.O=C(CNC(=O)N1CCCC1)N1CCC(c2ccc(Cl)cc2CCCN2CCCC2)CC1.
What is the InChIKey of N-[2-[4-[4-chloro-2-(3-pyrrolidin-1-ylpropyl)phenyl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxamide;2,4-dichloro-1-methylbenzene?
The InChIKey is FXARUMMVHMUFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37ClN4O2.C7H6Cl2/c26-22-7-8-23(21(18-22)6-5-13-28-11-1-2-12-28)20-9-16-29(17-10-20)24(31)19-27-25(32)30-14-3-4-15-30;1-5-2-3-6(8)4-7(5)9/h7-8,18,20H,1-6,9-17,19H2,(H,27,32);2-4H,1H3.
What are the key properties of N-[2-[4-[4-chloro-2-(3-pyrrolidin-1-ylpropyl)phenyl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxamide;2,4-dichloro-1-methylbenzene?
N-[2-[4-[4-chloro-2-(3-pyrrolidin-1-ylpropyl)phenyl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxamide;2,4-dichloro-1-methylbenzene has a molecular weight of 622.08 g/mol, XLogP of 7.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[4-chloro-2-(3-pyrrolidin-1-ylpropyl)phenyl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxamide;2,4-dichloro-1-methylbenzene is sourced from PubChem (CID 143553451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).