1-[2-[4-[2-(3-methylphenyl)ethyl]piperidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea

C27H34N4O — CID 174475479

IUPAC1-[2-[4-[2-(3-methylphenyl)ethyl]piperidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
SMILESCc1cccc(CCC2CCN(CCNC(=O)Nc3cc(C)nc4ccccc34)CC2)c1
InChIInChI=1S/C27H34N4O/c1-20-6-5-7-23(18-20)11-10-22-12-15-31(16-13-22)17-14-28-27(32)30-26-19-21(2)29-25-9-4-3-8-24(25)26/h3-9,18-19,22H,10-17H2,1-2H3,(H2,28,29,30,32)
InChIKeyLKJKNHCVQSOKCE-UHFFFAOYSA-N
MW430.60 g/mol
LogP5.32
Rot. Bonds7

About 1-[2-[4-[2-(3-methylphenyl)ethyl]piperidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea

1-[2-[4-[2-(3-methylphenyl)ethyl]piperidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea (PubChem CID 174475479) has the molecular formula C27H34N4O and a molecular weight of 430.60 g/mol. Its IUPAC name is 1-[2-[4-[2-(3-methylphenyl)ethyl]piperidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea.

Molecular Properties

Compound Name1-[2-[4-[2-(3-methylphenyl)ethyl]piperidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
PubChem CID174475479
Molecular FormulaC27H34N4O
Molecular Weight430.60 g/mol
Exact Mass430.27
IUPAC Name1-[2-[4-[2-(3-methylphenyl)ethyl]piperidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
SMILESCc1cccc(CCC2CCN(CCNC(=O)Nc3cc(C)nc4ccccc34)CC2)c1
InChIInChI=1S/C27H34N4O/c1-20-6-5-7-23(18-20)11-10-22-12-15-31(16-13-22)17-14-28-27(32)30-26-19-21(2)29-25-9-4-3-8-24(25)26/h3-9,18-19,22H,10-17H2,1-2H3,(H2,28,29,30,32)
InChIKeyLKJKNHCVQSOKCE-UHFFFAOYSA-N
XLogP5.32
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.60
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methylquinolin-4-yl)-3-[2-(4-phenylpiperidin-1-yl)ethyl]urea
CID 10150609
N-benzyl-1-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]-N-phenylpiperidine-4-carboxamide
CID 69220967
1-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
CID 11465185
1-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]-N-(4-phenylbutyl)piperidine-3-carboxamide
CID 11260308
1-[2-(4-benzylpiperidin-1-yl)ethyl]-3-(2,6-dimethyl-4-pyridinyl)urea
CID 11268609
1-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]-N-naphthalen-1-ylpiperidine-3-carboxamide
CID 11317629
1-[2-[3-[benzenesulfonyl(methyl)amino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
CID 10151832
1-(2-methylquinolin-4-yl)-3-[2-[4-[[2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]ethyl]urea
CID 10174859
N-butyl-4-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]piperazine-1-carboxamide
CID 11407286
1-[2-[4-[2-(4-bromophenyl)acetyl]piperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
CID 11272188
1-[2-[3-[[4-(2-bromoethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
CID 90763388
N-(4-fluorophenyl)-4-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]piperazine-1-carboxamide
CID 11166837

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-(3-methylphenyl)ethyl]piperidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea?
The IUPAC name of 1-[2-[4-[2-(3-methylphenyl)ethyl]piperidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea (CID 174475479) is 1-[2-[4-[2-(3-methylphenyl)ethyl]piperidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea.
What is the SMILES notation for 1-[2-[4-[2-(3-methylphenyl)ethyl]piperidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea?
The canonical SMILES for 1-[2-[4-[2-(3-methylphenyl)ethyl]piperidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea is Cc1cccc(CCC2CCN(CCNC(=O)Nc3cc(C)nc4ccccc34)CC2)c1.
What is the InChIKey of 1-[2-[4-[2-(3-methylphenyl)ethyl]piperidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea?
The InChIKey is LKJKNHCVQSOKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O/c1-20-6-5-7-23(18-20)11-10-22-12-15-31(16-13-22)17-14-28-27(32)30-26-19-21(2)29-25-9-4-3-8-24(25)26/h3-9,18-19,22H,10-17H2,1-2H3,(H2,28,29,30,32).
What are the key properties of 1-[2-[4-[2-(3-methylphenyl)ethyl]piperidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea?
1-[2-[4-[2-(3-methylphenyl)ethyl]piperidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea has a molecular weight of 430.60 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-(3-methylphenyl)ethyl]piperidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea is sourced from PubChem (CID 174475479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).