1-(4-chlorophenyl)ethyl 2-[(7-butan-2-ylquinolin-4-yl)amino]benzoate;hydrochloride

C28H28Cl2N2O2 — CID 10051464

IUPAC1-(4-chlorophenyl)ethyl 2-[(7-butan-2-ylquinolin-4-yl)amino]benzoate;hydrochloride
SMILESCCC(C)c1ccc2c(Nc3ccccc3C(=O)OC(C)c3ccc(Cl)cc3)ccnc2c1.Cl
InChIInChI=1S/C28H27ClN2O2.ClH/c1-4-18(2)21-11-14-23-26(15-16-30-27(23)17-21)31-25-8-6-5-7-24(25)28(32)33-19(3)20-9-12-22(29)13-10-20;/h5-19H,4H2,1-3H3,(H,30,31);1H
InChIKeyVVWQCTNYZFKTNP-UHFFFAOYSA-N
MW495.45 g/mol
LogP8.49
Rot. Bonds7

About 1-(4-chlorophenyl)ethyl 2-[(7-butan-2-ylquinolin-4-yl)amino]benzoate;hydrochloride

1-(4-chlorophenyl)ethyl 2-[(7-butan-2-ylquinolin-4-yl)amino]benzoate;hydrochloride (PubChem CID 10051464) has the molecular formula C28H28Cl2N2O2 and a molecular weight of 495.45 g/mol. Its IUPAC name is 1-(4-chlorophenyl)ethyl 2-[(7-butan-2-ylquinolin-4-yl)amino]benzoate;hydrochloride.

Molecular Properties

Compound Name1-(4-chlorophenyl)ethyl 2-[(7-butan-2-ylquinolin-4-yl)amino]benzoate;hydrochloride
PubChem CID10051464
Molecular FormulaC28H28Cl2N2O2
Molecular Weight495.45 g/mol
Exact Mass494.15
IUPAC Name1-(4-chlorophenyl)ethyl 2-[(7-butan-2-ylquinolin-4-yl)amino]benzoate;hydrochloride
SMILESCCC(C)c1ccc2c(Nc3ccccc3C(=O)OC(C)c3ccc(Cl)cc3)ccnc2c1.Cl
InChIInChI=1S/C28H27ClN2O2.ClH/c1-4-18(2)21-11-14-23-26(15-16-30-27(23)17-21)31-25-8-6-5-7-24(25)28(32)33-19(3)20-9-12-22(29)13-10-20;/h5-19H,4H2,1-3H3,(H,30,31);1H
InChIKeyVVWQCTNYZFKTNP-UHFFFAOYSA-N
XLogP8.49
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.45
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-phenylpiperazin-1-yl)propan-2-yl 2-[(7-chloroquinolin-4-yl)amino]benzoate;dihydrochloride
CID 3053372
2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;2,3-dihydroxypropyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
CID 174805868
2-(4-phenylpiperazin-1-yl)ethyl 2-[(7-chloroquinolin-4-yl)amino]benzoate;dihydrochloride
CID 3039708
butyl 2-[2-[(7-chloroquinolin-4-yl)amino]phenyl]acetate;hydrochloride
CID 69165819
(2-bromo-4-butan-2-ylphenyl) 4-chlorobenzoate
CID 17187784
methyl 3-[(7-chloroquinolin-4-yl)amino]-4-methylbenzoate
CID 172907299
2-(quinolin-4-ylamino)benzamide;dihydrochloride
CID 143657459
ethyl 2-(4-chloroanilino)benzoate
CID 82535773
N-[2-(aminomethyl)phenyl]-7-chloroquinolin-4-amine
CID 63765703
6-butan-2-yl-N-methylquinolin-4-amine
CID 62190635
2-[4-[3-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]ethyl 2-[(7-chloroquinolin-4-yl)amino]benzoate
CID 3043250
2-(diethylamino)ethyl 4-[(7-chloroquinolin-4-yl)amino]benzoate
CID 54005492

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)ethyl 2-[(7-butan-2-ylquinolin-4-yl)amino]benzoate;hydrochloride?
The IUPAC name of 1-(4-chlorophenyl)ethyl 2-[(7-butan-2-ylquinolin-4-yl)amino]benzoate;hydrochloride (CID 10051464) is 1-(4-chlorophenyl)ethyl 2-[(7-butan-2-ylquinolin-4-yl)amino]benzoate;hydrochloride.
What is the SMILES notation for 1-(4-chlorophenyl)ethyl 2-[(7-butan-2-ylquinolin-4-yl)amino]benzoate;hydrochloride?
The canonical SMILES for 1-(4-chlorophenyl)ethyl 2-[(7-butan-2-ylquinolin-4-yl)amino]benzoate;hydrochloride is CCC(C)c1ccc2c(Nc3ccccc3C(=O)OC(C)c3ccc(Cl)cc3)ccnc2c1.Cl.
What is the InChIKey of 1-(4-chlorophenyl)ethyl 2-[(7-butan-2-ylquinolin-4-yl)amino]benzoate;hydrochloride?
The InChIKey is VVWQCTNYZFKTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O2.ClH/c1-4-18(2)21-11-14-23-26(15-16-30-27(23)17-21)31-25-8-6-5-7-24(25)28(32)33-19(3)20-9-12-22(29)13-10-20;/h5-19H,4H2,1-3H3,(H,30,31);1H.
What are the key properties of 1-(4-chlorophenyl)ethyl 2-[(7-butan-2-ylquinolin-4-yl)amino]benzoate;hydrochloride?
1-(4-chlorophenyl)ethyl 2-[(7-butan-2-ylquinolin-4-yl)amino]benzoate;hydrochloride has a molecular weight of 495.45 g/mol, XLogP of 8.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)ethyl 2-[(7-butan-2-ylquinolin-4-yl)amino]benzoate;hydrochloride is sourced from PubChem (CID 10051464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).