2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid

C13H19N3O2 — CID 62823811

IUPAC2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(Cc2ccncc2)CC1
InChIInChI=1S/C13H19N3O2/c17-13(18)11-16-7-1-6-15(8-9-16)10-12-2-4-14-5-3-12/h2-5H,1,6-11H2,(H,17,18)
InChIKeyRJJKLRVYLAPALH-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.67
Rot. Bonds4

About 2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid

2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 62823811) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID62823811
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(Cc2ccncc2)CC1
InChIInChI=1S/C13H19N3O2/c17-13(18)11-16-7-1-6-15(8-9-16)10-12-2-4-14-5-3-12/h2-5H,1,6-11H2,(H,17,18)
InChIKeyRJJKLRVYLAPALH-UHFFFAOYSA-N
XLogP0.67
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(pyridin-4-ylmethyl)-4-[[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]methyl]piperazine
CID 132515507
2-[4-(carboxymethyl)-7-[(4-methylphenyl)methyl]-1,4,7-triazacyclododec-1-yl]acetic acid
CID 170226705
CID 156826779
CID 156826779
2-[4-[(3,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 65061399
2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonylacetic acid
CID 60948108
2-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62824164
2-[4-[(3-bromophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62825223
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
1H-pyrazol-5-yl-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 86284090
1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 60953087
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetic acid
CID 43396853
4-amino-1-(pyridin-4-ylmethyl)piperidine-4-carboxylic acid
CID 117011765

Frequently Asked Questions

What is the IUPAC name of 2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid (CID 62823811) is 2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid is O=C(O)CN1CCCN(Cc2ccncc2)CC1.
What is the InChIKey of 2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is RJJKLRVYLAPALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c17-13(18)11-16-7-1-6-15(8-9-16)10-12-2-4-14-5-3-12/h2-5H,1,6-11H2,(H,17,18).
What are the key properties of 2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 249.31 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 62823811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).