4-(4-benzyl-1,4-diazepan-1-yl)-2-methyl-5,6,7,8-tetrahydroquinazoline

C21H28N4 — CID 71858582

IUPAC4-(4-benzyl-1,4-diazepan-1-yl)-2-methyl-5,6,7,8-tetrahydroquinazoline
SMILESCc1nc2c(c(N3CCCN(Cc4ccccc4)CC3)n1)CCCC2
InChIInChI=1S/C21H28N4/c1-17-22-20-11-6-5-10-19(20)21(23-17)25-13-7-12-24(14-15-25)16-18-8-3-2-4-9-18/h2-4,8-9H,5-7,10-16H2,1H3
InChIKeyDUPFHSJLAVGWMQ-UHFFFAOYSA-N
MW336.48 g/mol
LogP3.38
Rot. Bonds3

About 4-(4-benzyl-1,4-diazepan-1-yl)-2-methyl-5,6,7,8-tetrahydroquinazoline

4-(4-benzyl-1,4-diazepan-1-yl)-2-methyl-5,6,7,8-tetrahydroquinazoline (PubChem CID 71858582) has the molecular formula C21H28N4 and a molecular weight of 336.48 g/mol. Its IUPAC name is 4-(4-benzyl-1,4-diazepan-1-yl)-2-methyl-5,6,7,8-tetrahydroquinazoline.

Molecular Properties

Compound Name4-(4-benzyl-1,4-diazepan-1-yl)-2-methyl-5,6,7,8-tetrahydroquinazoline
PubChem CID71858582
Molecular FormulaC21H28N4
Molecular Weight336.48 g/mol
Exact Mass336.23
IUPAC Name4-(4-benzyl-1,4-diazepan-1-yl)-2-methyl-5,6,7,8-tetrahydroquinazoline
SMILESCc1nc2c(c(N3CCCN(Cc4ccccc4)CC3)n1)CCCC2
InChIInChI=1S/C21H28N4/c1-17-22-20-11-6-5-10-19(20)21(23-17)25-13-7-12-24(14-15-25)16-18-8-3-2-4-9-18/h2-4,8-9H,5-7,10-16H2,1H3
InChIKeyDUPFHSJLAVGWMQ-UHFFFAOYSA-N
XLogP3.38
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(4-benzyl-1,4-diazepan-1-yl)-2-methyl-5,6,7,8-tetrahydroquinazoline with MolForge

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Related Compounds

4-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-2-methyl-5,6,7,8-tetrahydroquinazoline
CID 133460876
1-benzyl-4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazine-2-carbonitrile
CID 133460814
2-methyl-4-pyrrolidin-1-yl-5,6,7,8-tetrahydroquinazoline;propane
CID 143604667
3-(1-methoxyethyl)-5-[[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 133461730
(3R)-1-(6-benzyl-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)piperidin-3-ol
CID 92565044
N,N-dimethyl-4-[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]pyrimidin-2-amine
CID 133461061
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-[(3R)-1-benzylazepan-3-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
CID 66904684
4-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 25378321
2-methyl-4-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazoline
CID 133461258
1-benzyl-4-(5,6-dimethyl-2-pyridin-2-ylpyrimidin-4-yl)-1,4-diazepane
CID 56585223
1-benzyl-4-(3-methyl-2-pyridinyl)piperazine
CID 130558033

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzyl-1,4-diazepan-1-yl)-2-methyl-5,6,7,8-tetrahydroquinazoline?
The IUPAC name of 4-(4-benzyl-1,4-diazepan-1-yl)-2-methyl-5,6,7,8-tetrahydroquinazoline (CID 71858582) is 4-(4-benzyl-1,4-diazepan-1-yl)-2-methyl-5,6,7,8-tetrahydroquinazoline.
What is the SMILES notation for 4-(4-benzyl-1,4-diazepan-1-yl)-2-methyl-5,6,7,8-tetrahydroquinazoline?
The canonical SMILES for 4-(4-benzyl-1,4-diazepan-1-yl)-2-methyl-5,6,7,8-tetrahydroquinazoline is Cc1nc2c(c(N3CCCN(Cc4ccccc4)CC3)n1)CCCC2.
What is the InChIKey of 4-(4-benzyl-1,4-diazepan-1-yl)-2-methyl-5,6,7,8-tetrahydroquinazoline?
The InChIKey is DUPFHSJLAVGWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4/c1-17-22-20-11-6-5-10-19(20)21(23-17)25-13-7-12-24(14-15-25)16-18-8-3-2-4-9-18/h2-4,8-9H,5-7,10-16H2,1H3.
What are the key properties of 4-(4-benzyl-1,4-diazepan-1-yl)-2-methyl-5,6,7,8-tetrahydroquinazoline?
4-(4-benzyl-1,4-diazepan-1-yl)-2-methyl-5,6,7,8-tetrahydroquinazoline has a molecular weight of 336.48 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzyl-1,4-diazepan-1-yl)-2-methyl-5,6,7,8-tetrahydroquinazoline is sourced from PubChem (CID 71858582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).