1-chloro-4-methylbenzene;N-[2-[4-[4-chloro-2-(1-methylpiperidin-3-yl)oxyphenyl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxamide

C31H42Cl2N4O3 — CID 143553469

IUPAC1-chloro-4-methylbenzene;N-[2-[4-[4-chloro-2-(1-methylpiperidin-3-yl)oxyphenyl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxamide
SMILESCN1CCCC(Oc2cc(Cl)ccc2C2CCN(C(=O)CNC(=O)N3CCCC3)CC2)C1.Cc1ccc(Cl)cc1
InChIInChI=1S/C24H35ClN4O3.C7H7Cl/c1-27-10-4-5-20(17-27)32-22-15-19(25)6-7-21(22)18-8-13-28(14-9-18)23(30)16-26-24(31)29-11-2-3-12-29;1-6-2-4-7(8)5-3-6/h6-7,15,18,20H,2-5,8-14,16-17H2,1H3,(H,26,31);2-5H,1H3
InChIKeyUSRBNQQZWNKDSZ-UHFFFAOYSA-N
MW589.61 g/mol
LogP5.97
Rot. Bonds5

About 1-chloro-4-methylbenzene;N-[2-[4-[4-chloro-2-(1-methylpiperidin-3-yl)oxyphenyl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxamide

1-chloro-4-methylbenzene;N-[2-[4-[4-chloro-2-(1-methylpiperidin-3-yl)oxyphenyl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxamide (PubChem CID 143553469) has the molecular formula C31H42Cl2N4O3 and a molecular weight of 589.61 g/mol. Its IUPAC name is 1-chloro-4-methylbenzene;N-[2-[4-[4-chloro-2-(1-methylpiperidin-3-yl)oxyphenyl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name1-chloro-4-methylbenzene;N-[2-[4-[4-chloro-2-(1-methylpiperidin-3-yl)oxyphenyl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxamide
PubChem CID143553469
Molecular FormulaC31H42Cl2N4O3
Molecular Weight589.61 g/mol
Exact Mass588.26
IUPAC Name1-chloro-4-methylbenzene;N-[2-[4-[4-chloro-2-(1-methylpiperidin-3-yl)oxyphenyl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxamide
SMILESCN1CCCC(Oc2cc(Cl)ccc2C2CCN(C(=O)CNC(=O)N3CCCC3)CC2)C1.Cc1ccc(Cl)cc1
InChIInChI=1S/C24H35ClN4O3.C7H7Cl/c1-27-10-4-5-20(17-27)32-22-15-19(25)6-7-21(22)18-8-13-28(14-9-18)23(30)16-26-24(31)29-11-2-3-12-29;1-6-2-4-7(8)5-3-6/h6-7,15,18,20H,2-5,8-14,16-17H2,1H3,(H,26,31);2-5H,1H3
InChIKeyUSRBNQQZWNKDSZ-UHFFFAOYSA-N
XLogP5.97
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.61
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-chloro-4-methylbenzene;N-[2-[4-[4-chloro-2-(1-methylpiperidin-3-yl)oxyphenyl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2-amino-1-[4-[4-chloro-2-(2-methyl-3-pyrrolidin-1-ylpropyl)phenyl]piperidin-1-yl]ethanone;1-chloro-4-methylbenzene
CID 143528230
3-[4-chloro-2-(4-methylphenoxy)phenoxy]-1-methylpyrrolidine
CID 67349241
2-amino-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]ethanone;4-chloro-2-fluoro-1-methylbenzene
CID 143553453
2-(4-chlorophenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)morpholine-4-carboxamide
CID 87036056
N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-[(2R)-2-(dimethylamino)propoxy]-4-methylphenyl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide
CID 58221992
N-[(2R)-1-[4-[4-chloro-2-[(2S)-2-ethyl-3-methylbutoxy]phenyl]piperidin-1-yl]-3-(4-chloro-2-methylphenyl)-1-oxopropan-2-yl]pyrrolidine-1-carboxamide
CID 24829835
2,5-dichloro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide
CID 70640697
N-[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl]-4-(4-chlorophenyl)piperazine-1-carboxamide
CID 56763315
4-methyl-N-(2-oxo-2-piperidin-1-ylethyl)piperidine-1-carboxamide
CID 115583845
(2,4-dichlorophenyl)-[(3R)-3-[(4-methylphenyl)methoxy]piperidin-1-yl]methanone
CID 93223338
4-(2-fluorophenoxy)-N-[(1-methylpiperidin-3-yl)methyl]piperidine-1-carboxamide
CID 119061623

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methylbenzene;N-[2-[4-[4-chloro-2-(1-methylpiperidin-3-yl)oxyphenyl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxamide?
The IUPAC name of 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) is 1-chloro-4-methylbenzene;N-[2-[4-[4-chloro-2-(1-methylpiperidin-3-yl)oxyphenyl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 1-chloro-4-methylbenzene;N-[2-[4-[4-chloro-2-(1-methylpiperidin-3-yl)oxyphenyl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 1-chloro-4-methylbenzene;N-[2-[4-[4-chloro-2-(1-methylpiperidin-3-yl)oxyphenyl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxamide is CN1CCCC(Oc2cc(Cl)ccc2C2CCN(C(=O)CNC(=O)N3CCCC3)CC2)C1.Cc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-methylbenzene;N-[2-[4-[4-chloro-2-(1-methylpiperidin-3-yl)oxyphenyl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxamide?
The InChIKey is USRBNQQZWNKDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35ClN4O3.C7H7Cl/c1-27-10-4-5-20(17-27)32-22-15-19(25)6-7-21(22)18-8-13-28(14-9-18)23(30)16-26-24(31)29-11-2-3-12-29;1-6-2-4-7(8)5-3-6/h6-7,15,18,20H,2-5,8-14,16-17H2,1H3,(H,26,31);2-5H,1H3.
What are the key properties of 1-chloro-4-methylbenzene;N-[2-[4-[4-chloro-2-(1-methylpiperidin-3-yl)oxyphenyl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxamide?
1-chloro-4-methylbenzene;N-[2-[4-[4-chloro-2-(1-methylpiperidin-3-yl)oxyphenyl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxamide has a molecular weight of 589.61 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-methylbenzene;N-[2-[4-[4-chloro-2-(1-methylpiperidin-3-yl)oxyphenyl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 143553469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).