1-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]-N-(4-phenylbutyl)piperidine-3-carboxamide

C29H37N5O2 — CID 11260308

IUPAC1-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]-N-(4-phenylbutyl)piperidine-3-carboxamide
SMILESCc1cc(NC(=O)NCCN2CCCC(C(=O)NCCCCc3ccccc3)C2)c2ccccc2n1
InChIInChI=1S/C29H37N5O2/c1-22-20-27(25-14-5-6-15-26(25)32-22)33-29(36)31-17-19-34-18-9-13-24(21-34)28(35)30-16-8-7-12-23-10-3-2-4-11-23/h2-6,10-11,14-15,20,24H,7-9,12-13,16-19,21H2,1H3,(H,30,35)(H2,31,32,33,36)
InChIKeyGHPMHURKOLBZDC-UHFFFAOYSA-N
MW487.65 g/mol
LogP4.52
Rot. Bonds10

About 1-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]-N-(4-phenylbutyl)piperidine-3-carboxamide

1-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]-N-(4-phenylbutyl)piperidine-3-carboxamide (PubChem CID 11260308) has the molecular formula C29H37N5O2 and a molecular weight of 487.65 g/mol. Its IUPAC name is 1-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]-N-(4-phenylbutyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]-N-(4-phenylbutyl)piperidine-3-carboxamide
PubChem CID11260308
Molecular FormulaC29H37N5O2
Molecular Weight487.65 g/mol
Exact Mass487.29
IUPAC Name1-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]-N-(4-phenylbutyl)piperidine-3-carboxamide
SMILESCc1cc(NC(=O)NCCN2CCCC(C(=O)NCCCCc3ccccc3)C2)c2ccccc2n1
InChIInChI=1S/C29H37N5O2/c1-22-20-27(25-14-5-6-15-26(25)32-22)33-29(36)31-17-19-34-18-9-13-24(21-34)28(35)30-16-8-7-12-23-10-3-2-4-11-23/h2-6,10-11,14-15,20,24H,7-9,12-13,16-19,21H2,1H3,(H,30,35)(H2,31,32,33,36)
InChIKeyGHPMHURKOLBZDC-UHFFFAOYSA-N
XLogP4.52
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]-N-naphthalen-1-ylpiperidine-3-carboxamide
CID 11317629
1-[2-[4-[2-(3-methylphenyl)ethyl]piperidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
CID 174475479
1-(2-methylquinolin-4-yl)-3-[2-(4-phenylpiperidin-1-yl)ethyl]urea
CID 10150609
1-[2-[3-[benzenesulfonyl(methyl)amino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
CID 10151832
N-benzyl-1-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]-N-phenylpiperidine-4-carboxamide
CID 69220967
1-[2-[3-[[4-(2-bromoethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
CID 90763388
N-butyl-4-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]piperazine-1-carboxamide
CID 11407286
1-butyl-3-(2-methylquinolin-4-yl)urea
CID 115571496
N-[4-[(2-methylquinolin-4-yl)amino]-4-oxobutyl]cyclopropanecarboxamide
CID 75526048
N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(2-methylquinolin-4-yl)oxamide
CID 16891935
1-[2-[3-[(3-methoxyphenyl)sulfonyl-methylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
CID 10217759
1-[2-[4-[2-(4-bromophenyl)acetyl]piperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
CID 11272188

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]-N-(4-phenylbutyl)piperidine-3-carboxamide?
The IUPAC name of 1-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]-N-(4-phenylbutyl)piperidine-3-carboxamide (CID 11260308) is 1-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]-N-(4-phenylbutyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]-N-(4-phenylbutyl)piperidine-3-carboxamide?
The canonical SMILES for 1-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]-N-(4-phenylbutyl)piperidine-3-carboxamide is Cc1cc(NC(=O)NCCN2CCCC(C(=O)NCCCCc3ccccc3)C2)c2ccccc2n1.
What is the InChIKey of 1-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]-N-(4-phenylbutyl)piperidine-3-carboxamide?
The InChIKey is GHPMHURKOLBZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O2/c1-22-20-27(25-14-5-6-15-26(25)32-22)33-29(36)31-17-19-34-18-9-13-24(21-34)28(35)30-16-8-7-12-23-10-3-2-4-11-23/h2-6,10-11,14-15,20,24H,7-9,12-13,16-19,21H2,1H3,(H,30,35)(H2,31,32,33,36).
What are the key properties of 1-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]-N-(4-phenylbutyl)piperidine-3-carboxamide?
1-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]-N-(4-phenylbutyl)piperidine-3-carboxamide has a molecular weight of 487.65 g/mol, XLogP of 4.52, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]-N-(4-phenylbutyl)piperidine-3-carboxamide is sourced from PubChem (CID 11260308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).