2-(4-benzhydrylpiperazin-1-yl)-3,7-dimethylquinoline

C28H29N3 — CID 23987302

IUPAC2-(4-benzhydrylpiperazin-1-yl)-3,7-dimethylquinoline
SMILESCc1ccc2cc(C)c(N3CCN(C(c4ccccc4)c4ccccc4)CC3)nc2c1
InChIInChI=1S/C28H29N3/c1-21-13-14-25-20-22(2)28(29-26(25)19-21)31-17-15-30(16-18-31)27(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-14,19-20,27H,15-18H2,1-2H3
InChIKeyNBZSQLOOTLEDQC-UHFFFAOYSA-N
MW407.56 g/mol
LogP5.76
Rot. Bonds4

About 2-(4-benzhydrylpiperazin-1-yl)-3,7-dimethylquinoline

2-(4-benzhydrylpiperazin-1-yl)-3,7-dimethylquinoline (PubChem CID 23987302) has the molecular formula C28H29N3 and a molecular weight of 407.56 g/mol. Its IUPAC name is 2-(4-benzhydrylpiperazin-1-yl)-3,7-dimethylquinoline.

Molecular Properties

Compound Name2-(4-benzhydrylpiperazin-1-yl)-3,7-dimethylquinoline
PubChem CID23987302
Molecular FormulaC28H29N3
Molecular Weight407.56 g/mol
Exact Mass407.24
IUPAC Name2-(4-benzhydrylpiperazin-1-yl)-3,7-dimethylquinoline
SMILESCc1ccc2cc(C)c(N3CCN(C(c4ccccc4)c4ccccc4)CC3)nc2c1
InChIInChI=1S/C28H29N3/c1-21-13-14-25-20-22(2)28(29-26(25)19-21)31-17-15-30(16-18-31)27(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-14,19-20,27H,15-18H2,1-2H3
InChIKeyNBZSQLOOTLEDQC-UHFFFAOYSA-N
XLogP5.76
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.56
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,7-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)quinoline
CID 2851670
4-(4-benzhydrylpiperazin-1-yl)-2-methylpyrazolo[1,5-a]pyrazine
CID 133487929
6-(4-benzhydrylpiperazin-1-yl)-4-N-ethyl-4-N-(3-methylphenyl)pyrimidine-4,5-diamine
CID 22539292
1-[(S)-(3-methylphenyl)-phenylmethyl]piperazine
CID 92754605
1-(4-benzhydrylpiperazin-1-yl)-4-(3,4-dimethylphenyl)phthalazine
CID 6408766
2-(4-benzhydrylpiperazin-1-yl)-1,3-benzoxazole
CID 24632071
4-(4-benzhydrylpiperazin-1-yl)quinazoline
CID 1413844
1-[4-(3-methylquinolin-2-yl)piperazin-1-yl]ethanone
CID 110644990
2-benzhydryl-6-methyl-4-pyrrolidin-1-ylquinazoline
CID 11485785
4-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidine
CID 27486956
1-benzhydryl-4-methylpiperazine
CID 6726
4-[(S)-(3-methylphenyl)-phenylmethyl]morpholine
CID 71608225

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-3,7-dimethylquinoline?
The IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-3,7-dimethylquinoline (CID 23987302) is 2-(4-benzhydrylpiperazin-1-yl)-3,7-dimethylquinoline.
What is the SMILES notation for 2-(4-benzhydrylpiperazin-1-yl)-3,7-dimethylquinoline?
The canonical SMILES for 2-(4-benzhydrylpiperazin-1-yl)-3,7-dimethylquinoline is Cc1ccc2cc(C)c(N3CCN(C(c4ccccc4)c4ccccc4)CC3)nc2c1.
What is the InChIKey of 2-(4-benzhydrylpiperazin-1-yl)-3,7-dimethylquinoline?
The InChIKey is NBZSQLOOTLEDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3/c1-21-13-14-25-20-22(2)28(29-26(25)19-21)31-17-15-30(16-18-31)27(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-14,19-20,27H,15-18H2,1-2H3.
What are the key properties of 2-(4-benzhydrylpiperazin-1-yl)-3,7-dimethylquinoline?
2-(4-benzhydrylpiperazin-1-yl)-3,7-dimethylquinoline has a molecular weight of 407.56 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzhydrylpiperazin-1-yl)-3,7-dimethylquinoline is sourced from PubChem (CID 23987302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).