4-[7-(1-aminoethyl)-1-benzyl-4,4-dimethyl-2,3-dihydroquinolin-6-yl]benzamide

C27H31N3O — CID 70214693

IUPAC4-[7-(1-aminoethyl)-1-benzyl-4,4-dimethyl-2,3-dihydroquinolin-6-yl]benzamide
SMILESCC(N)c1cc2c(cc1-c1ccc(C(N)=O)cc1)C(C)(C)CCN2Cc1ccccc1
InChIInChI=1S/C27H31N3O/c1-18(28)22-16-25-24(15-23(22)20-9-11-21(12-10-20)26(29)31)27(2,3)13-14-30(25)17-19-7-5-4-6-8-19/h4-12,15-16,18H,13-14,17,28H2,1-3H3,(H2,29,31)
InChIKeyRANHIKHBDKDNAK-UHFFFAOYSA-N
MW413.57 g/mol
LogP5.16
Rot. Bonds5

About 4-[7-(1-aminoethyl)-1-benzyl-4,4-dimethyl-2,3-dihydroquinolin-6-yl]benzamide

4-[7-(1-aminoethyl)-1-benzyl-4,4-dimethyl-2,3-dihydroquinolin-6-yl]benzamide (PubChem CID 70214693) has the molecular formula C27H31N3O and a molecular weight of 413.57 g/mol. Its IUPAC name is 4-[7-(1-aminoethyl)-1-benzyl-4,4-dimethyl-2,3-dihydroquinolin-6-yl]benzamide.

Molecular Properties

Compound Name4-[7-(1-aminoethyl)-1-benzyl-4,4-dimethyl-2,3-dihydroquinolin-6-yl]benzamide
PubChem CID70214693
Molecular FormulaC27H31N3O
Molecular Weight413.57 g/mol
Exact Mass413.25
IUPAC Name4-[7-(1-aminoethyl)-1-benzyl-4,4-dimethyl-2,3-dihydroquinolin-6-yl]benzamide
SMILESCC(N)c1cc2c(cc1-c1ccc(C(N)=O)cc1)C(C)(C)CCN2Cc1ccccc1
InChIInChI=1S/C27H31N3O/c1-18(28)22-16-25-24(15-23(22)20-9-11-21(12-10-20)26(29)31)27(2,3)13-14-30(25)17-19-7-5-4-6-8-19/h4-12,15-16,18H,13-14,17,28H2,1-3H3,(H2,29,31)
InChIKeyRANHIKHBDKDNAK-UHFFFAOYSA-N
XLogP5.16
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.57
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(1-aminoethyl)-1-benzyl-4,4-dimethyl-2,3-dihydroquinolin-6-yl]benzamide?
The IUPAC name of 4-[7-(1-aminoethyl)-1-benzyl-4,4-dimethyl-2,3-dihydroquinolin-6-yl]benzamide (CID 70214693) is 4-[7-(1-aminoethyl)-1-benzyl-4,4-dimethyl-2,3-dihydroquinolin-6-yl]benzamide.
What is the SMILES notation for 4-[7-(1-aminoethyl)-1-benzyl-4,4-dimethyl-2,3-dihydroquinolin-6-yl]benzamide?
The canonical SMILES for 4-[7-(1-aminoethyl)-1-benzyl-4,4-dimethyl-2,3-dihydroquinolin-6-yl]benzamide is CC(N)c1cc2c(cc1-c1ccc(C(N)=O)cc1)C(C)(C)CCN2Cc1ccccc1.
What is the InChIKey of 4-[7-(1-aminoethyl)-1-benzyl-4,4-dimethyl-2,3-dihydroquinolin-6-yl]benzamide?
The InChIKey is RANHIKHBDKDNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O/c1-18(28)22-16-25-24(15-23(22)20-9-11-21(12-10-20)26(29)31)27(2,3)13-14-30(25)17-19-7-5-4-6-8-19/h4-12,15-16,18H,13-14,17,28H2,1-3H3,(H2,29,31).
What are the key properties of 4-[7-(1-aminoethyl)-1-benzyl-4,4-dimethyl-2,3-dihydroquinolin-6-yl]benzamide?
4-[7-(1-aminoethyl)-1-benzyl-4,4-dimethyl-2,3-dihydroquinolin-6-yl]benzamide has a molecular weight of 413.57 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(1-aminoethyl)-1-benzyl-4,4-dimethyl-2,3-dihydroquinolin-6-yl]benzamide is sourced from PubChem (CID 70214693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).