1-[(4-methoxyphenyl)methyl]-4-(3-methylcyclopentyl)-1,4-diazepane

C19H30N2O — CID 75397616

IUPAC1-[(4-methoxyphenyl)methyl]-4-(3-methylcyclopentyl)-1,4-diazepane
SMILESCOc1ccc(CN2CCCN(C3CCC(C)C3)CC2)cc1
InChIInChI=1S/C19H30N2O/c1-16-4-7-18(14-16)21-11-3-10-20(12-13-21)15-17-5-8-19(22-2)9-6-17/h5-6,8-9,16,18H,3-4,7,10-15H2,1-2H3
InChIKeyNJINLYLLAGYQDW-UHFFFAOYSA-N
MW302.46 g/mol
LogP3.39
Rot. Bonds4

About 1-[(4-methoxyphenyl)methyl]-4-(3-methylcyclopentyl)-1,4-diazepane

1-[(4-methoxyphenyl)methyl]-4-(3-methylcyclopentyl)-1,4-diazepane (PubChem CID 75397616) has the molecular formula C19H30N2O and a molecular weight of 302.46 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-4-(3-methylcyclopentyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-4-(3-methylcyclopentyl)-1,4-diazepane
PubChem CID75397616
Molecular FormulaC19H30N2O
Molecular Weight302.46 g/mol
Exact Mass302.24
IUPAC Name1-[(4-methoxyphenyl)methyl]-4-(3-methylcyclopentyl)-1,4-diazepane
SMILESCOc1ccc(CN2CCCN(C3CCC(C)C3)CC2)cc1
InChIInChI=1S/C19H30N2O/c1-16-4-7-18(14-16)21-11-3-10-20(12-13-21)15-17-5-8-19(22-2)9-6-17/h5-6,8-9,16,18H,3-4,7,10-15H2,1-2H3
InChIKeyNJINLYLLAGYQDW-UHFFFAOYSA-N
XLogP3.39
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441
1-[(2-methoxyphenyl)methyl]-4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-1,4-diazepane;hydrochloride
CID 24736584
1-[(3-methoxyphenyl)methyl]-4-[(1S,3S)-3-methylcyclohexyl]piperazine
CID 786304
1-[(4-ethylphenyl)methyl]-4-[(1R,3S)-3-methylcyclohexyl]piperazine
CID 1341022
1-benzyl-4-[(1R,3S)-3-methylcyclohexyl]piperazine
CID 784492
1-[(2,4-dimethoxyphenyl)methyl]-4-[(1S,3S)-3-methylcyclohexyl]piperazine
CID 831606
1-cyclohexyl-4-[[4-(4-methoxyphenyl)sulfonylphenyl]methyl]piperazine
CID 178026947
1-[(3,4-dimethoxyphenyl)methyl]-4-(3-methylcyclohexyl)piperazine;oxalic acid
CID 90483881
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 11897044
1-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,4-diazepane
CID 51075596
3-[(4-methoxyphenyl)methyl]-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane
CID 110223932
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-7-azaspiro[3.5]nonane
CID 166800105

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-4-(3-methylcyclopentyl)-1,4-diazepane?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-4-(3-methylcyclopentyl)-1,4-diazepane (CID 75397616) is 1-[(4-methoxyphenyl)methyl]-4-(3-methylcyclopentyl)-1,4-diazepane.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-4-(3-methylcyclopentyl)-1,4-diazepane?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-4-(3-methylcyclopentyl)-1,4-diazepane is COc1ccc(CN2CCCN(C3CCC(C)C3)CC2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-4-(3-methylcyclopentyl)-1,4-diazepane?
The InChIKey is NJINLYLLAGYQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O/c1-16-4-7-18(14-16)21-11-3-10-20(12-13-21)15-17-5-8-19(22-2)9-6-17/h5-6,8-9,16,18H,3-4,7,10-15H2,1-2H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-4-(3-methylcyclopentyl)-1,4-diazepane?
1-[(4-methoxyphenyl)methyl]-4-(3-methylcyclopentyl)-1,4-diazepane has a molecular weight of 302.46 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-4-(3-methylcyclopentyl)-1,4-diazepane is sourced from PubChem (CID 75397616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).