N-(4-fluorophenyl)-4-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]piperazine-1-carboxamide

C24H27FN6O2 — CID 11166837

IUPACN-(4-fluorophenyl)-4-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]piperazine-1-carboxamide
SMILESCc1cc(NC(=O)NCCN2CCN(C(=O)Nc3ccc(F)cc3)CC2)c2ccccc2n1
InChIInChI=1S/C24H27FN6O2/c1-17-16-22(20-4-2-3-5-21(20)27-17)29-23(32)26-10-11-30-12-14-31(15-13-30)24(33)28-19-8-6-18(25)7-9-19/h2-9,16H,10-15H2,1H3,(H,28,33)(H2,26,27,29,32)
InChIKeyRMTKCTVUUZMGJM-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.65
Rot. Bonds5

About N-(4-fluorophenyl)-4-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]piperazine-1-carboxamide

N-(4-fluorophenyl)-4-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]piperazine-1-carboxamide (PubChem CID 11166837) has the molecular formula C24H27FN6O2 and a molecular weight of 450.52 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-4-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]piperazine-1-carboxamide
PubChem CID11166837
Molecular FormulaC24H27FN6O2
Molecular Weight450.52 g/mol
Exact Mass450.22
IUPAC NameN-(4-fluorophenyl)-4-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]piperazine-1-carboxamide
SMILESCc1cc(NC(=O)NCCN2CCN(C(=O)Nc3ccc(F)cc3)CC2)c2ccccc2n1
InChIInChI=1S/C24H27FN6O2/c1-17-16-22(20-4-2-3-5-21(20)27-17)29-23(32)26-10-11-30-12-14-31(15-13-30)24(33)28-19-8-6-18(25)7-9-19/h2-9,16H,10-15H2,1H3,(H,28,33)(H2,26,27,29,32)
InChIKeyRMTKCTVUUZMGJM-UHFFFAOYSA-N
XLogP3.65
TPSA89.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
CID 11465185
1-(2-methylquinolin-4-yl)-3-[2-(4-phenylpiperidin-1-yl)ethyl]urea
CID 10150609
1-(2-methylquinolin-4-yl)-3-[2-[4-(quinoline-6-carbonyl)piperazin-1-yl]ethyl]urea
CID 11442740
1-(2-methylquinolin-4-yl)-3-[2-(4-octylsulfonylpiperazin-1-yl)ethyl]urea
CID 11431799
N-(2-methylquinolin-4-yl)azepane-1-carboxamide
CID 115882563
1-[2-[4-[2-(3-methylphenyl)ethyl]piperidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
CID 174475479
1-[2-[4-(4-bromo-2-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
CID 11261503
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-methylquinolin-4-yl)-3-[2-[4-[[2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]ethyl]urea
CID 10174859

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-4-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]piperazine-1-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-4-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]piperazine-1-carboxamide (CID 11166837) is N-(4-fluorophenyl)-4-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-4-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-4-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]piperazine-1-carboxamide is Cc1cc(NC(=O)NCCN2CCN(C(=O)Nc3ccc(F)cc3)CC2)c2ccccc2n1.
What is the InChIKey of N-(4-fluorophenyl)-4-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]piperazine-1-carboxamide?
The InChIKey is RMTKCTVUUZMGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O2/c1-17-16-22(20-4-2-3-5-21(20)27-17)29-23(32)26-10-11-30-12-14-31(15-13-30)24(33)28-19-8-6-18(25)7-9-19/h2-9,16H,10-15H2,1H3,(H,28,33)(H2,26,27,29,32).
What are the key properties of N-(4-fluorophenyl)-4-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]piperazine-1-carboxamide?
N-(4-fluorophenyl)-4-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]piperazine-1-carboxamide has a molecular weight of 450.52 g/mol, XLogP of 3.65, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-4-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 11166837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).