1-[[6-(propylamino)-2-pyridinyl]methyl]-1,4-diazepan-5-one

C14H22N4O — CID 79232293

IUPAC1-[[6-(propylamino)-2-pyridinyl]methyl]-1,4-diazepan-5-one
SMILESCCCNc1cccc(CN2CCNC(=O)CC2)n1
InChIInChI=1S/C14H22N4O/c1-2-7-15-13-5-3-4-12(17-13)11-18-9-6-14(19)16-8-10-18/h3-5H,2,6-11H2,1H3,(H,15,17)(H,16,19)
InChIKeyYRIWGUKVLPCSBQ-UHFFFAOYSA-N
MW262.36 g/mol
LogP1.23
Rot. Bonds5

About 1-[[6-(propylamino)-2-pyridinyl]methyl]-1,4-diazepan-5-one

1-[[6-(propylamino)-2-pyridinyl]methyl]-1,4-diazepan-5-one (PubChem CID 79232293) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is 1-[[6-(propylamino)-2-pyridinyl]methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[[6-(propylamino)-2-pyridinyl]methyl]-1,4-diazepan-5-one
PubChem CID79232293
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name1-[[6-(propylamino)-2-pyridinyl]methyl]-1,4-diazepan-5-one
SMILESCCCNc1cccc(CN2CCNC(=O)CC2)n1
InChIInChI=1S/C14H22N4O/c1-2-7-15-13-5-3-4-12(17-13)11-18-9-6-14(19)16-8-10-18/h3-5H,2,6-11H2,1H3,(H,15,17)(H,16,19)
InChIKeyYRIWGUKVLPCSBQ-UHFFFAOYSA-N
XLogP1.23
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-(propylamino)-2-pyridinyl]methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[[6-(propylamino)-2-pyridinyl]methyl]-1,4-diazepan-5-one (CID 79232293) is 1-[[6-(propylamino)-2-pyridinyl]methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[[6-(propylamino)-2-pyridinyl]methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[[6-(propylamino)-2-pyridinyl]methyl]-1,4-diazepan-5-one is CCCNc1cccc(CN2CCNC(=O)CC2)n1.
What is the InChIKey of 1-[[6-(propylamino)-2-pyridinyl]methyl]-1,4-diazepan-5-one?
The InChIKey is YRIWGUKVLPCSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O/c1-2-7-15-13-5-3-4-12(17-13)11-18-9-6-14(19)16-8-10-18/h3-5H,2,6-11H2,1H3,(H,15,17)(H,16,19).
What are the key properties of 1-[[6-(propylamino)-2-pyridinyl]methyl]-1,4-diazepan-5-one?
1-[[6-(propylamino)-2-pyridinyl]methyl]-1,4-diazepan-5-one has a molecular weight of 262.36 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(propylamino)-2-pyridinyl]methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 79232293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).