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

C30H33N5O — CID 58958075

IUPACN-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide
SMILESCc1cc(Nc2cccc(C(=O)NCCN3CCN(Cc4ccccc4)CC3)c2)c2ccccc2n1
InChIInChI=1S/C30H33N5O/c1-23-20-29(27-12-5-6-13-28(27)32-23)33-26-11-7-10-25(21-26)30(36)31-14-15-34-16-18-35(19-17-34)22-24-8-3-2-4-9-24/h2-13,20-21H,14-19,22H2,1H3,(H,31,36)(H,32,33)
InChIKeyFQYYAPXWQWLCKD-UHFFFAOYSA-N
MW479.63 g/mol
LogP4.83
Rot. Bonds8

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

N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide (PubChem CID 58958075) has the molecular formula C30H33N5O and a molecular weight of 479.63 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide
PubChem CID58958075
Molecular FormulaC30H33N5O
Molecular Weight479.63 g/mol
Exact Mass479.27
IUPAC NameN-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide
SMILESCc1cc(Nc2cccc(C(=O)NCCN3CCN(Cc4ccccc4)CC3)c2)c2ccccc2n1
InChIInChI=1S/C30H33N5O/c1-23-20-29(27-12-5-6-13-28(27)32-23)33-26-11-7-10-25(21-26)30(36)31-14-15-34-16-18-35(19-17-34)22-24-8-3-2-4-9-24/h2-13,20-21H,14-19,22H2,1H3,(H,31,36)(H,32,33)
InChIKeyFQYYAPXWQWLCKD-UHFFFAOYSA-N
XLogP4.83
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
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
N-[2-(1,4-dihydroisoindol-2-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide
CID 69120974
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-methylquinolin-4-yl)amino]benzamide
CID 90862215
N-[3-(4-benzylpiperazin-1-yl)propyl]-3-(pyrimidin-2-ylamino)benzamide
CID 46416964
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
2-[3-[(2-methylquinolin-4-yl)amino]phenyl]-N-(2-phenylethyl)acetamide
CID 58958139
3-(2-methylquinolin-4-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 118779645
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-(4-benzylpiperazin-1-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide?
The IUPAC name of N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide (CID 58958075) is N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide.
What is the SMILES notation for N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide?
The canonical SMILES for N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide is Cc1cc(Nc2cccc(C(=O)NCCN3CCN(Cc4ccccc4)CC3)c2)c2ccccc2n1.
What is the InChIKey of N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide?
The InChIKey is FQYYAPXWQWLCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O/c1-23-20-29(27-12-5-6-13-28(27)32-23)33-26-11-7-10-25(21-26)30(36)31-14-15-34-16-18-35(19-17-34)22-24-8-3-2-4-9-24/h2-13,20-21H,14-19,22H2,1H3,(H,31,36)(H,32,33).
What are the key properties of N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide?
N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide has a molecular weight of 479.63 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[(2-methylquinolin-4-yl)amino]benzamide is sourced from PubChem (CID 58958075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).