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

C16H26N2O2 — CID 64951779

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-3,3-dimethyl-1,4-diazepane
SMILESCOc1ccc(CN2CCCNC(C)(C)C2)c(OC)c1
InChIInChI=1S/C16H26N2O2/c1-16(2)12-18(9-5-8-17-16)11-13-6-7-14(19-3)10-15(13)20-4/h6-7,10,17H,5,8-9,11-12H2,1-4H3
InChIKeyMPUHIPJNTQCLSN-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.28
Rot. Bonds4

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

1-[(2,4-dimethoxyphenyl)methyl]-3,3-dimethyl-1,4-diazepane (PubChem CID 64951779) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-3,3-dimethyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-3,3-dimethyl-1,4-diazepane
PubChem CID64951779
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-3,3-dimethyl-1,4-diazepane
SMILESCOc1ccc(CN2CCCNC(C)(C)C2)c(OC)c1
InChIInChI=1S/C16H26N2O2/c1-16(2)12-18(9-5-8-17-16)11-13-6-7-14(19-3)10-15(13)20-4/h6-7,10,17H,5,8-9,11-12H2,1-4H3
InChIKeyMPUHIPJNTQCLSN-UHFFFAOYSA-N
XLogP2.28
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2,5-dimethoxyphenyl)methyl]-3,3-dimethylpiperazine
CID 82303802
3-cyclopropyl-1-[(2,4-dimethoxyphenyl)methyl]-3-methylpiperazine
CID 64955002
[1-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120781034
1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane
CID 64949014
1-[(2-chloro-6-methoxyphenyl)methyl]-3,3-dimethyl-1,4-diazepane
CID 103293499
1-[(2,4-dimethoxyphenyl)methyl]-2-ethyl-5,5-dimethylpiperazine
CID 64941015
1-[(6-methoxypyridazin-3-yl)methyl]-3,3-dimethyl-1,4-diazepane
CID 114268902
1-[(2,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 1126160
[(3R)-1-[(2,4-dimethoxyphenyl)methyl]-3-(2-phenylethyl)piperidin-3-yl]methanol
CID 25309995
(3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidin-3-ol
CID 754063
1-[(2,4-dimethoxyphenyl)methyl]-N-methylpiperidin-3-amine;hydrochloride
CID 75493797
2-[(2,4-dimethoxyphenyl)methyl]-6,6-difluorothiazinane
CID 123741698

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3,3-dimethyl-1,4-diazepane?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3,3-dimethyl-1,4-diazepane (CID 64951779) is 1-[(2,4-dimethoxyphenyl)methyl]-3,3-dimethyl-1,4-diazepane.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-3,3-dimethyl-1,4-diazepane?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-3,3-dimethyl-1,4-diazepane is COc1ccc(CN2CCCNC(C)(C)C2)c(OC)c1.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-3,3-dimethyl-1,4-diazepane?
The InChIKey is MPUHIPJNTQCLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-16(2)12-18(9-5-8-17-16)11-13-6-7-14(19-3)10-15(13)20-4/h6-7,10,17H,5,8-9,11-12H2,1-4H3.
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-3,3-dimethyl-1,4-diazepane?
1-[(2,4-dimethoxyphenyl)methyl]-3,3-dimethyl-1,4-diazepane has a molecular weight of 278.40 g/mol, XLogP of 2.28, 4 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]-3,3-dimethyl-1,4-diazepane is sourced from PubChem (CID 64951779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).