2-[4-[4-(methylamino)-4-oxobutyl]-1,4-diazepan-1-yl]acetic acid

C12H23N3O3 — CID 63892098

IUPAC2-[4-[4-(methylamino)-4-oxobutyl]-1,4-diazepan-1-yl]acetic acid
SMILESCNC(=O)CCCN1CCCN(CC(=O)O)CC1
InChIInChI=1S/C12H23N3O3/c1-13-11(16)4-2-5-14-6-3-7-15(9-8-14)10-12(17)18/h2-10H2,1H3,(H,13,16)(H,17,18)
InChIKeyLJKJVGOGZLDTBR-UHFFFAOYSA-N
MW257.33 g/mol
LogP-0.40
Rot. Bonds6

About 2-[4-[4-(methylamino)-4-oxobutyl]-1,4-diazepan-1-yl]acetic acid

2-[4-[4-(methylamino)-4-oxobutyl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 63892098) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-[4-[4-(methylamino)-4-oxobutyl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(methylamino)-4-oxobutyl]-1,4-diazepan-1-yl]acetic acid
PubChem CID63892098
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name2-[4-[4-(methylamino)-4-oxobutyl]-1,4-diazepan-1-yl]acetic acid
SMILESCNC(=O)CCCN1CCCN(CC(=O)O)CC1
InChIInChI=1S/C12H23N3O3/c1-13-11(16)4-2-5-14-6-3-7-15(9-8-14)10-12(17)18/h2-10H2,1H3,(H,13,16)(H,17,18)
InChIKeyLJKJVGOGZLDTBR-UHFFFAOYSA-N
XLogP-0.40
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4,10-bis(carboxymethyl)-7-[3-(methylamino)-3-oxopropyl]-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
CID 122463672
4-[4-(5-aminopentyl)-1,4-diazepan-1-yl]-N-methylbutanamide
CID 63892034
2-(4-butyl-1,4-diazepan-1-yl)acetic acid
CID 62825221
2-[[2-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetyl]amino]acetic acid
CID 167073101
2-[4,7-bis(carboxymethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 19838418
2-[4-[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 106917007
N-methyl-3-pyrrolidin-1-ylpropanamide
CID 20700879
2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-methylacetamide
CID 63309954
2-aminoacetic acid;2-[7-(carboxymethyl)-4-[2-(methylamino)-2-oxoethyl]-1,4,7-triazacyclododec-1-yl]acetic acid
CID 155726280
4-[4-(cyanomethyl)piperazin-1-yl]-N-methylbutanamide
CID 63891643
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
N-methyl-4-[4-(methylamino)piperidin-1-yl]butanamide
CID 63891147

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(methylamino)-4-oxobutyl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-[4-(methylamino)-4-oxobutyl]-1,4-diazepan-1-yl]acetic acid (CID 63892098) is 2-[4-[4-(methylamino)-4-oxobutyl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-(methylamino)-4-oxobutyl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[4-(methylamino)-4-oxobutyl]-1,4-diazepan-1-yl]acetic acid is CNC(=O)CCCN1CCCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[4-(methylamino)-4-oxobutyl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is LJKJVGOGZLDTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-13-11(16)4-2-5-14-6-3-7-15(9-8-14)10-12(17)18/h2-10H2,1H3,(H,13,16)(H,17,18).
What are the key properties of 2-[4-[4-(methylamino)-4-oxobutyl]-1,4-diazepan-1-yl]acetic acid?
2-[4-[4-(methylamino)-4-oxobutyl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 257.33 g/mol, XLogP of -0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(methylamino)-4-oxobutyl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 63892098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).