1-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-propyl-1,4-diazepane

C16H27N3O2 — CID 103174277

IUPAC1-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-propyl-1,4-diazepane
SMILESCCCC1CN(Cc2nccc(OC)c2OC)CCCN1
InChIInChI=1S/C16H27N3O2/c1-4-6-13-11-19(10-5-8-17-13)12-14-16(21-3)15(20-2)7-9-18-14/h7,9,13,17H,4-6,8,10-12H2,1-3H3
InChIKeyBGBHKAMUELIMLG-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.06
Rot. Bonds6

About 1-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-propyl-1,4-diazepane

1-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-propyl-1,4-diazepane (PubChem CID 103174277) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 1-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-propyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-propyl-1,4-diazepane
PubChem CID103174277
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name1-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-propyl-1,4-diazepane
SMILESCCCC1CN(Cc2nccc(OC)c2OC)CCCN1
InChIInChI=1S/C16H27N3O2/c1-4-6-13-11-19(10-5-8-17-13)12-14-16(21-3)15(20-2)7-9-18-14/h7,9,13,17H,4-6,8,10-12H2,1-3H3
InChIKeyBGBHKAMUELIMLG-UHFFFAOYSA-N
XLogP2.06
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-methylpiperazine
CID 103173642
3,4-dimethoxy-2-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]pyridine
CID 122139214
N-[[1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperidin-3-yl]methyl]ethanamine
CID 103173279
1-[1-[(3,4-dimethoxy-2-pyridinyl)methyl]azetidin-3-yl]piperazine
CID 103173612
1-[(3,4-dimethoxy-2-pyridinyl)methyl]azetidin-3-ol
CID 103173821
2-[[3-(2-bromoethyl)pyrrolidin-1-yl]methyl]-3,4-dimethoxypyridine
CID 103174046
3-ethyl-1-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepane
CID 64950792
3-propyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 64872070
1-[(4-tert-butylphenyl)methyl]-3-propyl-1,4-diazepane
CID 64872270
(3,4-dimethoxyphenyl)-[(3S)-1-[(3,4-dimethoxy-2-pyridinyl)methyl]piperidin-3-yl]methanone
CID 95445434
[(3S)-1-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-propylpiperidin-3-yl]methanol
CID 97141120
1-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-ethylpiperazine-2,3-dione
CID 72930183

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-propyl-1,4-diazepane?
The IUPAC name of 1-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-propyl-1,4-diazepane (CID 103174277) is 1-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-propyl-1,4-diazepane.
What is the SMILES notation for 1-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-propyl-1,4-diazepane?
The canonical SMILES for 1-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-propyl-1,4-diazepane is CCCC1CN(Cc2nccc(OC)c2OC)CCCN1.
What is the InChIKey of 1-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-propyl-1,4-diazepane?
The InChIKey is BGBHKAMUELIMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-4-6-13-11-19(10-5-8-17-13)12-14-16(21-3)15(20-2)7-9-18-14/h7,9,13,17H,4-6,8,10-12H2,1-3H3.
What are the key properties of 1-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-propyl-1,4-diazepane?
1-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-propyl-1,4-diazepane has a molecular weight of 293.41 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxy-2-pyridinyl)methyl]-3-propyl-1,4-diazepane is sourced from PubChem (CID 103174277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).