N-[2-(1,4-dihydroisoindol-2-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide

C27H26N4O — CID 69120974

IUPACN-[2-(1,4-dihydroisoindol-2-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide
SMILESCc1cc(Nc2cccc(C(=O)NCCN3C=C4CC=CC=C4C3)c2)c2ccccc2n1
InChIInChI=1S/C27H26N4O/c1-19-15-26(24-11-4-5-12-25(24)29-19)30-23-10-6-9-20(16-23)27(32)28-13-14-31-17-21-7-2-3-8-22(21)18-31/h2-7,9-12,15-16,18H,8,13-14,17H2,1H3,(H,28,32)(H,29,30)
InChIKeyXHLJDAVVKBFDRP-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.10
Rot. Bonds6

About N-[2-(1,4-dihydroisoindol-2-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide

N-[2-(1,4-dihydroisoindol-2-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide (PubChem CID 69120974) has the molecular formula C27H26N4O and a molecular weight of 422.53 g/mol. Its IUPAC name is N-[2-(1,4-dihydroisoindol-2-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide.

Molecular Properties

Compound NameN-[2-(1,4-dihydroisoindol-2-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide
PubChem CID69120974
Molecular FormulaC27H26N4O
Molecular Weight422.53 g/mol
Exact Mass422.21
IUPAC NameN-[2-(1,4-dihydroisoindol-2-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide
SMILESCc1cc(Nc2cccc(C(=O)NCCN3C=C4CC=CC=C4C3)c2)c2ccccc2n1
InChIInChI=1S/C27H26N4O/c1-19-15-26(24-11-4-5-12-25(24)29-19)30-23-10-6-9-20(16-23)27(32)28-13-14-31-17-21-7-2-3-8-22(21)18-31/h2-7,9-12,15-16,18H,8,13-14,17H2,1H3,(H,28,32)(H,29,30)
InChIKeyXHLJDAVVKBFDRP-UHFFFAOYSA-N
XLogP5.10
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(5-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide
CID 58958066
N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide
CID 58958075
3-[(2-methylquinolin-4-yl)amino]-N-[2-(7-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide
CID 58958236
3-[(2-methylquinolin-4-yl)amino]benzoic acid
CID 43419955
3-[(2-methylquinolin-4-yl)amino]benzamide
CID 90862215
methyl 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-5-[(2-methylquinolin-4-yl)amino]benzoate
CID 58958102
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-methyl-3-[(2-methylquinolin-4-yl)amino]benzamide
CID 58958126
3-[(2,8-dimethylquinolin-4-yl)amino]benzoic acid
CID 702836
2-[3-[(2-methylquinolin-4-yl)amino]phenyl]-N-(2-phenylethyl)acetamide
CID 58958139
N-[2-[1-[2-(3-fluorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide
CID 10438832
3-[(2,8-dimethylquinolin-4-yl)amino]benzoic acid;hydrochloride
CID 2790119
3-(acridin-9-ylamino)-N-[2-[[3-(acridin-9-ylamino)benzoyl]amino]ethyl]benzamide
CID 5088765

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,4-dihydroisoindol-2-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide?
The IUPAC name of N-[2-(1,4-dihydroisoindol-2-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide (CID 69120974) is N-[2-(1,4-dihydroisoindol-2-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide.
What is the SMILES notation for N-[2-(1,4-dihydroisoindol-2-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide?
The canonical SMILES for N-[2-(1,4-dihydroisoindol-2-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide is Cc1cc(Nc2cccc(C(=O)NCCN3C=C4CC=CC=C4C3)c2)c2ccccc2n1.
What is the InChIKey of N-[2-(1,4-dihydroisoindol-2-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide?
The InChIKey is XHLJDAVVKBFDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O/c1-19-15-26(24-11-4-5-12-25(24)29-19)30-23-10-6-9-20(16-23)27(32)28-13-14-31-17-21-7-2-3-8-22(21)18-31/h2-7,9-12,15-16,18H,8,13-14,17H2,1H3,(H,28,32)(H,29,30).
What are the key properties of N-[2-(1,4-dihydroisoindol-2-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide?
N-[2-(1,4-dihydroisoindol-2-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide has a molecular weight of 422.53 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,4-dihydroisoindol-2-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide is sourced from PubChem (CID 69120974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).