3-N-[4-(azepan-1-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1-nonylpiperidine-2,3-diamine

C28H50N6 — CID 91119830

IUPAC3-N-[4-(azepan-1-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1-nonylpiperidine-2,3-diamine
SMILESCCCCCCCCCN1CCCC(Nc2nc3c(c(N4CCCCCC4)n2)CCCC3)C1N
InChIInChI=1S/C28H50N6/c1-2-3-4-5-6-7-12-19-33-22-15-18-25(26(33)29)31-28-30-24-17-11-10-16-23(24)27(32-28)34-20-13-8-9-14-21-34/h25-26H,2-22,29H2,1H3,(H,30,31,32)
InChIKeyWHMBYFKCZPVCNA-UHFFFAOYSA-N
MW470.75 g/mol
LogP5.65
Rot. Bonds11

About 3-N-[4-(azepan-1-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1-nonylpiperidine-2,3-diamine

3-N-[4-(azepan-1-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1-nonylpiperidine-2,3-diamine (PubChem CID 91119830) has the molecular formula C28H50N6 and a molecular weight of 470.75 g/mol. Its IUPAC name is 3-N-[4-(azepan-1-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1-nonylpiperidine-2,3-diamine.

Molecular Properties

Compound Name3-N-[4-(azepan-1-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1-nonylpiperidine-2,3-diamine
PubChem CID91119830
Molecular FormulaC28H50N6
Molecular Weight470.75 g/mol
Exact Mass470.41
IUPAC Name3-N-[4-(azepan-1-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1-nonylpiperidine-2,3-diamine
SMILESCCCCCCCCCN1CCCC(Nc2nc3c(c(N4CCCCCC4)n2)CCCC3)C1N
InChIInChI=1S/C28H50N6/c1-2-3-4-5-6-7-12-19-33-22-15-18-25(26(33)29)31-28-30-24-17-11-10-16-23(24)27(32-28)34-20-13-8-9-14-21-34/h25-26H,2-22,29H2,1H3,(H,30,31,32)
InChIKeyWHMBYFKCZPVCNA-UHFFFAOYSA-N
XLogP5.65
TPSA70.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.75
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-N-[4-(azepan-1-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1-nonylpiperidine-2,3-diamine with MolForge

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Related Compounds

4-(azepan-1-yl)-N-(1-nonylpyrrolidin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine
CID 66904310
4-(azepan-1-yl)-N-(1-nonylpiperidin-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine
CID 66903000
4-(azepan-1-yl)-N-[1-(2-methylsulfanylethyl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine
CID 66903750
4-(azepan-1-yl)-N-[1-(2-methylsulfanylethyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
CID 23086368
4-(azepan-1-yl)-N-[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
CID 66904487
4-(azepan-1-yl)-N-pyrrolidin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine
CID 66903038
1-[4-(azepan-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2-N-nonylcyclopentane-1,2-diamine
CID 66903536
2-propyl-4-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazoline
CID 71133473
4-(azepan-1-yl)-N-(1-benzylpiperidin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine
CID 66902937
4-(azepan-1-yl)-N-(piperidin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-amine
CID 66902692
2-methyl-4-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazoline;propane
CID 143604667
4-(azepan-1-yl)-N-[(3R)-1-benzylazepan-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
CID 66904684

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-(azepan-1-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1-nonylpiperidine-2,3-diamine?
The IUPAC name of 3-N-[4-(azepan-1-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1-nonylpiperidine-2,3-diamine (CID 91119830) is 3-N-[4-(azepan-1-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1-nonylpiperidine-2,3-diamine.
What is the SMILES notation for 3-N-[4-(azepan-1-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1-nonylpiperidine-2,3-diamine?
The canonical SMILES for 3-N-[4-(azepan-1-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1-nonylpiperidine-2,3-diamine is CCCCCCCCCN1CCCC(Nc2nc3c(c(N4CCCCCC4)n2)CCCC3)C1N.
What is the InChIKey of 3-N-[4-(azepan-1-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1-nonylpiperidine-2,3-diamine?
The InChIKey is WHMBYFKCZPVCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50N6/c1-2-3-4-5-6-7-12-19-33-22-15-18-25(26(33)29)31-28-30-24-17-11-10-16-23(24)27(32-28)34-20-13-8-9-14-21-34/h25-26H,2-22,29H2,1H3,(H,30,31,32).
What are the key properties of 3-N-[4-(azepan-1-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1-nonylpiperidine-2,3-diamine?
3-N-[4-(azepan-1-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1-nonylpiperidine-2,3-diamine has a molecular weight of 470.75 g/mol, XLogP of 5.65, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-(azepan-1-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-1-nonylpiperidine-2,3-diamine is sourced from PubChem (CID 91119830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).