3-ethyl-1-[(3-methyl-4-pyridinyl)methyl]-1,4-diazepane

C14H23N3 — CID 114702006

IUPAC3-ethyl-1-[(3-methyl-4-pyridinyl)methyl]-1,4-diazepane
SMILESCCC1CN(Cc2ccncc2C)CCCN1
InChIInChI=1S/C14H23N3/c1-3-14-11-17(8-4-6-16-14)10-13-5-7-15-9-12(13)2/h5,7,9,14,16H,3-4,6,8,10-11H2,1-2H3
InChIKeyUBUKTLGXDSBPER-UHFFFAOYSA-N
MW233.36 g/mol
LogP1.96
Rot. Bonds3

About 3-ethyl-1-[(3-methyl-4-pyridinyl)methyl]-1,4-diazepane

3-ethyl-1-[(3-methyl-4-pyridinyl)methyl]-1,4-diazepane (PubChem CID 114702006) has the molecular formula C14H23N3 and a molecular weight of 233.36 g/mol. Its IUPAC name is 3-ethyl-1-[(3-methyl-4-pyridinyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name3-ethyl-1-[(3-methyl-4-pyridinyl)methyl]-1,4-diazepane
PubChem CID114702006
Molecular FormulaC14H23N3
Molecular Weight233.36 g/mol
Exact Mass233.19
IUPAC Name3-ethyl-1-[(3-methyl-4-pyridinyl)methyl]-1,4-diazepane
SMILESCCC1CN(Cc2ccncc2C)CCCN1
InChIInChI=1S/C14H23N3/c1-3-14-11-17(8-4-6-16-14)10-13-5-7-15-9-12(13)2/h5,7,9,14,16H,3-4,6,8,10-11H2,1-2H3
InChIKeyUBUKTLGXDSBPER-UHFFFAOYSA-N
XLogP1.96
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-[(3-methyl-4-pyridinyl)methyl]piperazine
CID 114702066
3-ethyl-1-[(3-methyl-2-pyridinyl)methyl]-1,4-diazepane
CID 64950792
3,3-diethyl-1-[(3-methyl-4-pyridinyl)methyl]-1,4-diazepane
CID 114702003
4-[(3S)-1-[(3-methyl-4-pyridinyl)methyl]piperidin-3-yl]pyrimidine
CID 124976907
5-ethyl-1-[(4-methyl-3-pyridinyl)methyl]-1,4-diazepane
CID 114957425
3-ethyl-1-[(4-fluorophenyl)methyl]-1,4-diazepane
CID 64870904
(5R,7S)-5-ethyl-2-[(3R)-1-[(3-methyl-4-pyridinyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136892136
2-[(3-methyl-4-pyridinyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 114702040
3-ethyl-1-[(3-methylphenyl)methyl]-1,4-diazepane
CID 64871903
3-ethyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-1,4-diazepane
CID 114279126
1-[(3-methyl-4-pyridinyl)methyl]azetidine-3-carboxylic acid
CID 130877844
(5S,6S)-8-[(3-methyl-4-pyridinyl)methyl]-1-oxa-8-azaspiro[4.5]decan-6-ol
CID 110155900

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(3-methyl-4-pyridinyl)methyl]-1,4-diazepane?
The IUPAC name of 3-ethyl-1-[(3-methyl-4-pyridinyl)methyl]-1,4-diazepane (CID 114702006) is 3-ethyl-1-[(3-methyl-4-pyridinyl)methyl]-1,4-diazepane.
What is the SMILES notation for 3-ethyl-1-[(3-methyl-4-pyridinyl)methyl]-1,4-diazepane?
The canonical SMILES for 3-ethyl-1-[(3-methyl-4-pyridinyl)methyl]-1,4-diazepane is CCC1CN(Cc2ccncc2C)CCCN1.
What is the InChIKey of 3-ethyl-1-[(3-methyl-4-pyridinyl)methyl]-1,4-diazepane?
The InChIKey is UBUKTLGXDSBPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3/c1-3-14-11-17(8-4-6-16-14)10-13-5-7-15-9-12(13)2/h5,7,9,14,16H,3-4,6,8,10-11H2,1-2H3.
What are the key properties of 3-ethyl-1-[(3-methyl-4-pyridinyl)methyl]-1,4-diazepane?
3-ethyl-1-[(3-methyl-4-pyridinyl)methyl]-1,4-diazepane has a molecular weight of 233.36 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(3-methyl-4-pyridinyl)methyl]-1,4-diazepane is sourced from PubChem (CID 114702006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).