4-[(4-acetyl-1,4-diazepan-1-yl)methyl]pyridine-2-carbonitrile

C14H18N4O — CID 63885773

IUPAC4-[(4-acetyl-1,4-diazepan-1-yl)methyl]pyridine-2-carbonitrile
SMILESCC(=O)N1CCCN(Cc2ccnc(C#N)c2)CC1
InChIInChI=1S/C14H18N4O/c1-12(19)18-6-2-5-17(7-8-18)11-13-3-4-16-14(9-13)10-15/h3-4,9H,2,5-8,11H2,1H3
InChIKeyWJLRFMGPBSHLCY-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.01
Rot. Bonds2

About 4-[(4-acetyl-1,4-diazepan-1-yl)methyl]pyridine-2-carbonitrile

4-[(4-acetyl-1,4-diazepan-1-yl)methyl]pyridine-2-carbonitrile (PubChem CID 63885773) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 4-[(4-acetyl-1,4-diazepan-1-yl)methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[(4-acetyl-1,4-diazepan-1-yl)methyl]pyridine-2-carbonitrile
PubChem CID63885773
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name4-[(4-acetyl-1,4-diazepan-1-yl)methyl]pyridine-2-carbonitrile
SMILESCC(=O)N1CCCN(Cc2ccnc(C#N)c2)CC1
InChIInChI=1S/C14H18N4O/c1-12(19)18-6-2-5-17(7-8-18)11-13-3-4-16-14(9-13)10-15/h3-4,9H,2,5-8,11H2,1H3
InChIKeyWJLRFMGPBSHLCY-UHFFFAOYSA-N
XLogP1.01
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[[2-(methylamino)-4-pyridinyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 62463955
4-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carbonitrile
CID 63886534
4-[(4-acetyl-1,4-diazepan-1-yl)methyl]pyridine-2-carbothioamide
CID 63881119
1-[4-[[2-(ethylamino)-4-pyridinyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 62464134
4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]pyridine-2-carbonitrile
CID 63885775
4-(3-azaspiro[5.5]undecan-3-ylmethyl)pyridine-2-carbonitrile
CID 63886161
4-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]pyridine-2-carbonitrile
CID 115305378
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)pyridine-2-carbonitrile
CID 63885765
4-[(4-tert-butyl-4-methylpiperidin-1-yl)methyl]pyridine-2-carbonitrile
CID 58394785
4-[(3-aminopiperidin-1-yl)methyl]pyridine-2-carbonitrile
CID 63882954
4-(1,3-dihydroisoindol-2-ylmethyl)pyridine-2-carbonitrile
CID 63885388
1-[4-[[4-(aminomethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 55004248

Frequently Asked Questions

What is the IUPAC name of 4-[(4-acetyl-1,4-diazepan-1-yl)methyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[(4-acetyl-1,4-diazepan-1-yl)methyl]pyridine-2-carbonitrile (CID 63885773) is 4-[(4-acetyl-1,4-diazepan-1-yl)methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[(4-acetyl-1,4-diazepan-1-yl)methyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[(4-acetyl-1,4-diazepan-1-yl)methyl]pyridine-2-carbonitrile is CC(=O)N1CCCN(Cc2ccnc(C#N)c2)CC1.
What is the InChIKey of 4-[(4-acetyl-1,4-diazepan-1-yl)methyl]pyridine-2-carbonitrile?
The InChIKey is WJLRFMGPBSHLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-12(19)18-6-2-5-17(7-8-18)11-13-3-4-16-14(9-13)10-15/h3-4,9H,2,5-8,11H2,1H3.
What are the key properties of 4-[(4-acetyl-1,4-diazepan-1-yl)methyl]pyridine-2-carbonitrile?
4-[(4-acetyl-1,4-diazepan-1-yl)methyl]pyridine-2-carbonitrile has a molecular weight of 258.32 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-acetyl-1,4-diazepan-1-yl)methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 63885773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).