1-(2,6-dichlorophenyl)-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea

C24H28Cl2N4O2 — CID 1054434

IUPAC1-(2,6-dichlorophenyl)-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea
SMILESCC1CCN(c2ccc(NC(=O)Nc3c(Cl)cccc3Cl)cc2C(=O)N2CCCC2)CC1
InChIInChI=1S/C24H28Cl2N4O2/c1-16-9-13-29(14-10-16)21-8-7-17(15-18(21)23(31)30-11-2-3-12-30)27-24(32)28-22-19(25)5-4-6-20(22)26/h4-8,15-16H,2-3,9-14H2,1H3,(H2,27,28,32)
InChIKeyGEZHMGFAFHFTSY-UHFFFAOYSA-N
MW475.42 g/mol
LogP6.11
Rot. Bonds4

About 1-(2,6-dichlorophenyl)-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea

1-(2,6-dichlorophenyl)-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea (PubChem CID 1054434) has the molecular formula C24H28Cl2N4O2 and a molecular weight of 475.42 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea
PubChem CID1054434
Molecular FormulaC24H28Cl2N4O2
Molecular Weight475.42 g/mol
Exact Mass474.16
IUPAC Name1-(2,6-dichlorophenyl)-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea
SMILESCC1CCN(c2ccc(NC(=O)Nc3c(Cl)cccc3Cl)cc2C(=O)N2CCCC2)CC1
InChIInChI=1S/C24H28Cl2N4O2/c1-16-9-13-29(14-10-16)21-8-7-17(15-18(21)23(31)30-11-2-3-12-30)27-24(32)28-22-19(25)5-4-6-20(22)26/h4-8,15-16H,2-3,9-14H2,1H3,(H2,27,28,32)
InChIKeyGEZHMGFAFHFTSY-UHFFFAOYSA-N
XLogP6.11
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.42
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-(3-fluorophenyl)-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea
CID 1054408
1-ethyl-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea
CID 1054400
5-[(2,6-dichlorophenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-(2-methylpropyl)benzamide
CID 4267155
1-tert-butyl-3-[4-(4-methylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]urea
CID 42751588
2,2-dichloro-N-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 1054041
1,1-dimethyl-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea
CID 1054086
4-chloro-N-[4-(4-methylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]benzamide
CID 4018717
5-[(2,6-dichlorophenyl)carbamoylamino]-N-[2-(diethylamino)ethyl]-2-(4-methylpiperidin-1-yl)benzamide
CID 42757410
N-[4-(4-methylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]-2-phenylacetamide
CID 42751211
1-[2,6-di(propan-2-yl)phenyl]-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea
CID 5140990
1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-methylpiperidine-1-carbonyl)-4-piperidin-1-ylphenyl]urea
CID 5205098
N-[3-(4-methylpiperidine-1-carbonyl)-4-(4-methylpiperidin-1-yl)phenyl]benzamide
CID 1066436

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea?
The IUPAC name of 1-(2,6-dichlorophenyl)-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea (CID 1054434) is 1-(2,6-dichlorophenyl)-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea?
The canonical SMILES for 1-(2,6-dichlorophenyl)-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea is CC1CCN(c2ccc(NC(=O)Nc3c(Cl)cccc3Cl)cc2C(=O)N2CCCC2)CC1.
What is the InChIKey of 1-(2,6-dichlorophenyl)-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea?
The InChIKey is GEZHMGFAFHFTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N4O2/c1-16-9-13-29(14-10-16)21-8-7-17(15-18(21)23(31)30-11-2-3-12-30)27-24(32)28-22-19(25)5-4-6-20(22)26/h4-8,15-16H,2-3,9-14H2,1H3,(H2,27,28,32).
What are the key properties of 1-(2,6-dichlorophenyl)-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea?
1-(2,6-dichlorophenyl)-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea has a molecular weight of 475.42 g/mol, XLogP of 6.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea is sourced from PubChem (CID 1054434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).