3-butan-2-yl-1-(2-methyl-3-pyridinyl)-1,4-diazepane

C15H25N3 — CID 79043090

IUPAC3-butan-2-yl-1-(2-methyl-3-pyridinyl)-1,4-diazepane
SMILESCCC(C)C1CN(c2cccnc2C)CCCN1
InChIInChI=1S/C15H25N3/c1-4-12(2)14-11-18(10-6-9-17-14)15-7-5-8-16-13(15)3/h5,7-8,12,14,17H,4,6,9-11H2,1-3H3
InChIKeyPJWKHMHCMVKKRU-UHFFFAOYSA-N
MW247.39 g/mol
LogP2.60
Rot. Bonds3

About 3-butan-2-yl-1-(2-methyl-3-pyridinyl)-1,4-diazepane

3-butan-2-yl-1-(2-methyl-3-pyridinyl)-1,4-diazepane (PubChem CID 79043090) has the molecular formula C15H25N3 and a molecular weight of 247.39 g/mol. Its IUPAC name is 3-butan-2-yl-1-(2-methyl-3-pyridinyl)-1,4-diazepane.

Molecular Properties

Compound Name3-butan-2-yl-1-(2-methyl-3-pyridinyl)-1,4-diazepane
PubChem CID79043090
Molecular FormulaC15H25N3
Molecular Weight247.39 g/mol
Exact Mass247.20
IUPAC Name3-butan-2-yl-1-(2-methyl-3-pyridinyl)-1,4-diazepane
SMILESCCC(C)C1CN(c2cccnc2C)CCCN1
InChIInChI=1S/C15H25N3/c1-4-12(2)14-11-18(10-6-9-17-14)15-7-5-8-16-13(15)3/h5,7-8,12,14,17H,4,6,9-11H2,1-3H3
InChIKeyPJWKHMHCMVKKRU-UHFFFAOYSA-N
XLogP2.60
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.39
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-butan-2-yl-1-(2-fluorophenyl)-1,4-diazepane
CID 64942519
3-butan-2-yl-1-naphthalen-1-yl-1,4-diazepane
CID 64941881
3-(2-methylpropyl)-1-(2-methyl-3-pyridinyl)piperazine
CID 79043174
3-butan-2-yl-1-(4-methyl-3-pyridinyl)piperazine
CID 64954803
1-(2-methyl-3-pyridinyl)piperidin-3-amine
CID 79043598
3-butan-2-yl-1-(2,5-dimethoxyphenyl)-1,4-diazepane
CID 64942271
1-(5-bromo-2-methoxyphenyl)-3-butan-2-yl-1,4-diazepane
CID 64945226
3-butan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,4-diazepane
CID 64940918
3-butan-2-yl-1-(4-chloro-2-methoxy-5-methylphenyl)-1,4-diazepane
CID 64944553
1-(2-methyl-3-pyridinyl)-N-propan-2-ylpyrrolidin-3-amine
CID 79043514
3-butan-2-yl-1-[2-(difluoromethoxy)phenyl]piperazine
CID 64925822
3-(aziridin-1-yl)-2-methylpyridine
CID 54398386

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-(2-methyl-3-pyridinyl)-1,4-diazepane?
The IUPAC name of 3-butan-2-yl-1-(2-methyl-3-pyridinyl)-1,4-diazepane (CID 79043090) is 3-butan-2-yl-1-(2-methyl-3-pyridinyl)-1,4-diazepane.
What is the SMILES notation for 3-butan-2-yl-1-(2-methyl-3-pyridinyl)-1,4-diazepane?
The canonical SMILES for 3-butan-2-yl-1-(2-methyl-3-pyridinyl)-1,4-diazepane is CCC(C)C1CN(c2cccnc2C)CCCN1.
What is the InChIKey of 3-butan-2-yl-1-(2-methyl-3-pyridinyl)-1,4-diazepane?
The InChIKey is PJWKHMHCMVKKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3/c1-4-12(2)14-11-18(10-6-9-17-14)15-7-5-8-16-13(15)3/h5,7-8,12,14,17H,4,6,9-11H2,1-3H3.
What are the key properties of 3-butan-2-yl-1-(2-methyl-3-pyridinyl)-1,4-diazepane?
3-butan-2-yl-1-(2-methyl-3-pyridinyl)-1,4-diazepane has a molecular weight of 247.39 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-(2-methyl-3-pyridinyl)-1,4-diazepane is sourced from PubChem (CID 79043090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).