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

C16H26N2O — CID 64858406

IUPAC1-[(3-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane
SMILESCOc1cccc(CN2CCCNC(C(C)C)C2)c1
InChIInChI=1S/C16H26N2O/c1-13(2)16-12-18(9-5-8-17-16)11-14-6-4-7-15(10-14)19-3/h4,6-7,10,13,16-17H,5,8-9,11-12H2,1-3H3
InChIKeyDADGKUTWLAWHGV-UHFFFAOYSA-N
MW262.40 g/mol
LogP2.52
Rot. Bonds4

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

1-[(3-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane (PubChem CID 64858406) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane
PubChem CID64858406
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name1-[(3-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane
SMILESCOc1cccc(CN2CCCNC(C(C)C)C2)c1
InChIInChI=1S/C16H26N2O/c1-13(2)16-12-18(9-5-8-17-16)11-14-6-4-7-15(10-14)19-3/h4,6-7,10,13,16-17H,5,8-9,11-12H2,1-3H3
InChIKeyDADGKUTWLAWHGV-UHFFFAOYSA-N
XLogP2.52
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane
CID 64949014
3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 64857823
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane
CID 64858598
3-propan-2-yl-1-(pyridin-3-ylmethyl)-1,4-diazepane
CID 64858405
1-[(3-methoxyphenyl)methyl]-3-methyl-1,5-diazocane
CID 54980333
1-[(4-bromophenyl)methyl]-3-propan-2-yl-1,4-diazepane
CID 64857060
1-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-N-methylethanamine
CID 63852701
3-(bromomethyl)-1-[(3-methoxyphenyl)methyl]piperidine
CID 80679418
1-(2-phenoxyethyl)-3-propan-2-yl-1,4-diazepane
CID 64856673
(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 63365148
1-[(2-fluoro-4-methoxyphenyl)methyl]-3-propan-2-ylpiperazine
CID 102879444
4-(1-bromoethyl)-1-[(3-methoxyphenyl)methyl]piperidine
CID 106838408

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane (CID 64858406) is 1-[(3-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane is COc1cccc(CN2CCCNC(C(C)C)C2)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane?
The InChIKey is DADGKUTWLAWHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-13(2)16-12-18(9-5-8-17-16)11-14-6-4-7-15(10-14)19-3/h4,6-7,10,13,16-17H,5,8-9,11-12H2,1-3H3.
What are the key properties of 1-[(3-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane?
1-[(3-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane has a molecular weight of 262.40 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane is sourced from PubChem (CID 64858406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).