1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane

C17H28N2O2 — CID 64949014

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane
SMILESCOc1ccc(CN2CCCNC(C(C)C)C2)c(OC)c1
InChIInChI=1S/C17H28N2O2/c1-13(2)16-12-19(9-5-8-18-16)11-14-6-7-15(20-3)10-17(14)21-4/h6-7,10,13,16,18H,5,8-9,11-12H2,1-4H3
InChIKeyOXDMEUQCADSMFK-UHFFFAOYSA-N
MW292.42 g/mol
LogP2.52
Rot. Bonds5

About 1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane

1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane (PubChem CID 64949014) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane
PubChem CID64949014
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane
SMILESCOc1ccc(CN2CCCNC(C(C)C)C2)c(OC)c1
InChIInChI=1S/C17H28N2O2/c1-13(2)16-12-19(9-5-8-18-16)11-14-6-7-15(20-3)10-17(14)21-4/h6-7,10,13,16,18H,5,8-9,11-12H2,1-4H3
InChIKeyOXDMEUQCADSMFK-UHFFFAOYSA-N
XLogP2.52
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-bromo-5-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane
CID 65330873
1-[(2-fluoro-4-methoxyphenyl)methyl]-3-propan-2-ylpiperazine
CID 102879444
1-[(3-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane
CID 64858406
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane
CID 64858598
(3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-ol
CID 754063
1-[(5-bromo-2-methoxyphenyl)methyl]-3-propan-2-ylpiperazine
CID 64833007
1-[(2,4-dimethoxyphenyl)methyl]-3,3-dimethyl-1,4-diazepane
CID 64951779
1-[(2,4-dimethoxyphenyl)methyl]-N-methylpiperidin-3-amine;hydrochloride
CID 75493797
1-[(2,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 1126160
(3R)-1-[(2,4-dimethoxyphenyl)methyl]-3-propoxypiperidine
CID 99955836
2-[(2,4-dimethoxyphenyl)methyl]piperidine
CID 62800646
1-[(2,4-dimethoxyphenyl)methyl]-N-ethylpyrrolidin-3-amine
CID 63362955

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane (CID 64949014) is 1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane is COc1ccc(CN2CCCNC(C(C)C)C2)c(OC)c1.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane?
The InChIKey is OXDMEUQCADSMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-13(2)16-12-19(9-5-8-18-16)11-14-6-7-15(20-3)10-17(14)21-4/h6-7,10,13,16,18H,5,8-9,11-12H2,1-4H3.
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane?
1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane has a molecular weight of 292.42 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane is sourced from PubChem (CID 64949014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).