4-[[6-(1,3-diiminopropan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]benzamide

C20H22N4O — CID 123808114

IUPAC4-[[6-(1,3-diiminopropan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]benzamide
SMILES[H]/N=C/C(/C=N/[H])c1ccc2c(c1)CCCN2Cc1ccc(C(N)=O)cc1
InChIInChI=1S/C20H22N4O/c21-11-18(12-22)16-7-8-19-17(10-16)2-1-9-24(19)13-14-3-5-15(6-4-14)20(23)25/h3-8,10-12,18,21-22H,1-2,9,13H2,(H2,23,25)/b21-11+,22-12+
InChIKeyNIQCMXIRSOCYRG-XHQRYOPUSA-N
MW334.42 g/mol
LogP3.12
Rot. Bonds6

About 4-[[6-(1,3-diiminopropan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]benzamide

4-[[6-(1,3-diiminopropan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]benzamide (PubChem CID 123808114) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-[[6-(1,3-diiminopropan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[[6-(1,3-diiminopropan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]benzamide
PubChem CID123808114
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name4-[[6-(1,3-diiminopropan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]benzamide
SMILES[H]/N=C/C(/C=N/[H])c1ccc2c(c1)CCCN2Cc1ccc(C(N)=O)cc1
InChIInChI=1S/C20H22N4O/c21-11-18(12-22)16-7-8-19-17(10-16)2-1-9-24(19)13-14-3-5-15(6-4-14)20(23)25/h3-8,10-12,18,21-22H,1-2,9,13H2,(H2,23,25)/b21-11+,22-12+
InChIKeyNIQCMXIRSOCYRG-XHQRYOPUSA-N
XLogP3.12
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(1,3-diiminopropan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]benzamide?
The IUPAC name of 4-[[6-(1,3-diiminopropan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]benzamide (CID 123808114) is 4-[[6-(1,3-diiminopropan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]benzamide.
What is the SMILES notation for 4-[[6-(1,3-diiminopropan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]benzamide?
The canonical SMILES for 4-[[6-(1,3-diiminopropan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]benzamide is [H]/N=C/C(/C=N/[H])c1ccc2c(c1)CCCN2Cc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[[6-(1,3-diiminopropan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]benzamide?
The InChIKey is NIQCMXIRSOCYRG-XHQRYOPUSA-N. The full InChI is InChI=1S/C20H22N4O/c21-11-18(12-22)16-7-8-19-17(10-16)2-1-9-24(19)13-14-3-5-15(6-4-14)20(23)25/h3-8,10-12,18,21-22H,1-2,9,13H2,(H2,23,25)/b21-11+,22-12+.
What are the key properties of 4-[[6-(1,3-diiminopropan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]benzamide?
4-[[6-(1,3-diiminopropan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]benzamide has a molecular weight of 334.42 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(1,3-diiminopropan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]benzamide is sourced from PubChem (CID 123808114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).