1-(3,5-dimethoxyphenyl)-3-propan-2-yl-1,4-diazepane

C16H26N2O2 — CID 64941914

IUPAC1-(3,5-dimethoxyphenyl)-3-propan-2-yl-1,4-diazepane
SMILESCOc1cc(OC)cc(N2CCCNC(C(C)C)C2)c1
InChIInChI=1S/C16H26N2O2/c1-12(2)16-11-18(7-5-6-17-16)13-8-14(19-3)10-15(9-13)20-4/h8-10,12,16-17H,5-7,11H2,1-4H3
InChIKeyDPCOQHBIFNSRIZ-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.53
Rot. Bonds4

About 1-(3,5-dimethoxyphenyl)-3-propan-2-yl-1,4-diazepane

1-(3,5-dimethoxyphenyl)-3-propan-2-yl-1,4-diazepane (PubChem CID 64941914) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3-propan-2-yl-1,4-diazepane.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-3-propan-2-yl-1,4-diazepane
PubChem CID64941914
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name1-(3,5-dimethoxyphenyl)-3-propan-2-yl-1,4-diazepane
SMILESCOc1cc(OC)cc(N2CCCNC(C(C)C)C2)c1
InChIInChI=1S/C16H26N2O2/c1-12(2)16-11-18(7-5-6-17-16)13-8-14(19-3)10-15(9-13)20-4/h8-10,12,16-17H,5-7,11H2,1-4H3
InChIKeyDPCOQHBIFNSRIZ-UHFFFAOYSA-N
XLogP2.53
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 ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

1-(3-bromo-5-methoxyphenyl)-3-propan-2-ylpiperazine
CID 82858776
1-(4-methylphenyl)-3-propan-2-yl-1,4-diazepane
CID 64943324
3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]-1,4-diazepane
CID 64941897
1-(3-iodophenyl)-3-propan-2-yl-1,4-diazepane
CID 64944968
1-[(3-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane
CID 64858406
1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane
CID 64949014
1-[(2-bromo-5-methoxyphenyl)methyl]-3-propan-2-yl-1,4-diazepane
CID 65330873
1-(2,4-dibromophenyl)-3-propan-2-yl-1,4-diazepane
CID 64944805
1-(3-bromo-5-methoxyphenyl)-3-ethyl-1,4-diazepane
CID 82860819
3-butan-2-yl-1-(2,5-dimethoxyphenyl)-1,4-diazepane
CID 64942271
1-(4-fluoro-2-iodophenyl)-3-propan-2-yl-1,4-diazepane
CID 79771327
3-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]-1,4-diazepane
CID 64943487

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-3-propan-2-yl-1,4-diazepane?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-3-propan-2-yl-1,4-diazepane (CID 64941914) is 1-(3,5-dimethoxyphenyl)-3-propan-2-yl-1,4-diazepane.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3-propan-2-yl-1,4-diazepane?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3-propan-2-yl-1,4-diazepane is COc1cc(OC)cc(N2CCCNC(C(C)C)C2)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3-propan-2-yl-1,4-diazepane?
The InChIKey is DPCOQHBIFNSRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-12(2)16-11-18(7-5-6-17-16)13-8-14(19-3)10-15(9-13)20-4/h8-10,12,16-17H,5-7,11H2,1-4H3.
What are the key properties of 1-(3,5-dimethoxyphenyl)-3-propan-2-yl-1,4-diazepane?
1-(3,5-dimethoxyphenyl)-3-propan-2-yl-1,4-diazepane has a molecular weight of 278.40 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-3-propan-2-yl-1,4-diazepane is sourced from PubChem (CID 64941914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).