4-[5-[(propan-2-ylamino)methyl]-2-pyridinyl]-1,4-diazepan-2-one

C14H22N4O — CID 80635959

IUPAC4-[5-[(propan-2-ylamino)methyl]-2-pyridinyl]-1,4-diazepan-2-one
SMILESCC(C)NCc1ccc(N2CCCNC(=O)C2)nc1
InChIInChI=1S/C14H22N4O/c1-11(2)16-8-12-4-5-13(17-9-12)18-7-3-6-15-14(19)10-18/h4-5,9,11,16H,3,6-8,10H2,1-2H3,(H,15,19)
InChIKeyLUQMCZWVPZDHCH-UHFFFAOYSA-N
MW262.36 g/mol
LogP0.91
Rot. Bonds4

About 4-[5-[(propan-2-ylamino)methyl]-2-pyridinyl]-1,4-diazepan-2-one

4-[5-[(propan-2-ylamino)methyl]-2-pyridinyl]-1,4-diazepan-2-one (PubChem CID 80635959) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is 4-[5-[(propan-2-ylamino)methyl]-2-pyridinyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[5-[(propan-2-ylamino)methyl]-2-pyridinyl]-1,4-diazepan-2-one
PubChem CID80635959
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name4-[5-[(propan-2-ylamino)methyl]-2-pyridinyl]-1,4-diazepan-2-one
SMILESCC(C)NCc1ccc(N2CCCNC(=O)C2)nc1
InChIInChI=1S/C14H22N4O/c1-11(2)16-8-12-4-5-13(17-9-12)18-7-3-6-15-14(19)10-18/h4-5,9,11,16H,3,6-8,10H2,1-2H3,(H,15,19)
InChIKeyLUQMCZWVPZDHCH-UHFFFAOYSA-N
XLogP0.91
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-[(2-methylpropylamino)methyl]-2-pyridinyl]-1,4-diazepan-2-one
CID 80635677
4-[5-[(cyclopropylamino)methyl]-2-pyridinyl]-1,4-diazepan-2-one
CID 80635605
4-[5-(hydroxymethyl)-2-pyridinyl]-1,4-diazepan-2-one
CID 80628400
4-[4-[(propan-2-ylamino)methyl]phenyl]piperazin-2-one
CID 43281162
4-(5-propan-2-yl-2-pyridinyl)piperazin-2-one
CID 59019290
N-[(6-thiomorpholin-4-yl-3-pyridinyl)methyl]propan-2-amine
CID 62280369
3,3-dimethyl-4-[5-[(propan-2-ylamino)methyl]-2-pyridinyl]piperazin-2-one
CID 80635592
4-methyl-1-[5-[(propan-2-ylamino)methyl]-2-pyridinyl]azepan-4-ol
CID 107405429
N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]propan-2-amine
CID 55054509
N-[[6-(3-methylpiperidin-1-yl)-3-pyridinyl]methyl]propan-2-amine
CID 55055089
1-[5-[(propan-2-ylamino)methyl]-2-pyridinyl]azetidin-3-amine
CID 165486620
N-[[6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-pyridinyl]methyl]propan-2-amine
CID 63151739

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(propan-2-ylamino)methyl]-2-pyridinyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[5-[(propan-2-ylamino)methyl]-2-pyridinyl]-1,4-diazepan-2-one (CID 80635959) is 4-[5-[(propan-2-ylamino)methyl]-2-pyridinyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[5-[(propan-2-ylamino)methyl]-2-pyridinyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[5-[(propan-2-ylamino)methyl]-2-pyridinyl]-1,4-diazepan-2-one is CC(C)NCc1ccc(N2CCCNC(=O)C2)nc1.
What is the InChIKey of 4-[5-[(propan-2-ylamino)methyl]-2-pyridinyl]-1,4-diazepan-2-one?
The InChIKey is LUQMCZWVPZDHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O/c1-11(2)16-8-12-4-5-13(17-9-12)18-7-3-6-15-14(19)10-18/h4-5,9,11,16H,3,6-8,10H2,1-2H3,(H,15,19).
What are the key properties of 4-[5-[(propan-2-ylamino)methyl]-2-pyridinyl]-1,4-diazepan-2-one?
4-[5-[(propan-2-ylamino)methyl]-2-pyridinyl]-1,4-diazepan-2-one has a molecular weight of 262.36 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(propan-2-ylamino)methyl]-2-pyridinyl]-1,4-diazepan-2-one is sourced from PubChem (CID 80635959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).