benzyl-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]carbamic acid

C30H32N4O2 — CID 68868420

IUPACbenzyl-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]carbamic acid
SMILESCc1ccc2c(N3CCN(CCc4cccc(N(Cc5ccccc5)C(=O)O)c4)CC3)cccc2n1
InChIInChI=1S/C30H32N4O2/c1-23-13-14-27-28(31-23)11-6-12-29(27)33-19-17-32(18-20-33)16-15-24-9-5-10-26(21-24)34(30(35)36)22-25-7-3-2-4-8-25/h2-14,21H,15-20,22H2,1H3,(H,35,36)
InChIKeyBSXYSRXXRNZLEW-UHFFFAOYSA-N
MW480.61 g/mol
LogP5.59
Rot. Bonds7

About benzyl-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]carbamic acid

benzyl-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]carbamic acid (PubChem CID 68868420) has the molecular formula C30H32N4O2 and a molecular weight of 480.61 g/mol. Its IUPAC name is benzyl-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]carbamic acid
PubChem CID68868420
Molecular FormulaC30H32N4O2
Molecular Weight480.61 g/mol
Exact Mass480.25
IUPAC Namebenzyl-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]carbamic acid
SMILESCc1ccc2c(N3CCN(CCc4cccc(N(Cc5ccccc5)C(=O)O)c4)CC3)cccc2n1
InChIInChI=1S/C30H32N4O2/c1-23-13-14-27-28(31-23)11-6-12-29(27)33-19-17-32(18-20-33)16-15-24-9-5-10-26(21-24)34(30(35)36)22-25-7-3-2-4-8-25/h2-14,21H,15-20,22H2,1H3,(H,35,36)
InChIKeyBSXYSRXXRNZLEW-UHFFFAOYSA-N
XLogP5.59
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-propylcarbamic acid;dihydrochloride
CID 68869451
1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-1-(2-thiophen-2-ylethyl)urea;dihydrochloride
CID 174502230
1-butan-2-yl-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;dihydrochloride
CID 174502193
1,3-bis(4-fluorophenyl)-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;hydrochloride
CID 142758534
5-[4-[2-(3-iodophenyl)ethyl]piperazin-1-yl]-2-methylquinoline
CID 57444355
1,3-dicyclopentyl-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;hydrochloride
CID 142758522
1,3-dicyclohexyl-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;hydrochloride
CID 142758530
[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl] N-(2-methylpropyl)carbamate
CID 91385750
2,2-dimethyl-N-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]butanamide
CID 174516344
propan-2-yl N-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]carbamate
CID 57478300
1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea;dihydrochloride
CID 57478314
5-[4-[2-[3-(5,6-dichloro-1,3-dihydroisoindol-2-yl)phenyl]ethyl]piperazin-1-yl]-2-methylquinoline
CID 86608443

Frequently Asked Questions

What is the IUPAC name of benzyl-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]carbamic acid?
The IUPAC name of benzyl-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]carbamic acid (CID 68868420) is benzyl-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]carbamic acid.
What is the SMILES notation for benzyl-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]carbamic acid?
The canonical SMILES for benzyl-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]carbamic acid is Cc1ccc2c(N3CCN(CCc4cccc(N(Cc5ccccc5)C(=O)O)c4)CC3)cccc2n1.
What is the InChIKey of benzyl-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]carbamic acid?
The InChIKey is BSXYSRXXRNZLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O2/c1-23-13-14-27-28(31-23)11-6-12-29(27)33-19-17-32(18-20-33)16-15-24-9-5-10-26(21-24)34(30(35)36)22-25-7-3-2-4-8-25/h2-14,21H,15-20,22H2,1H3,(H,35,36).
What are the key properties of benzyl-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]carbamic acid?
benzyl-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]carbamic acid has a molecular weight of 480.61 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]carbamic acid is sourced from PubChem (CID 68868420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).