2-[4-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid

C13H24N4O4 — CID 62824161

IUPAC2-[4-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid
SMILESCN(C)C(=O)CCNC(=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C13H24N4O4/c1-15(2)11(18)4-5-14-13(21)17-7-3-6-16(8-9-17)10-12(19)20/h3-10H2,1-2H3,(H,14,21)(H,19,20)
InChIKeyUHLDXPQJTJHWNF-UHFFFAOYSA-N
MW300.36 g/mol
LogP-0.73
Rot. Bonds5

About 2-[4-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid

2-[4-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 62824161) has the molecular formula C13H24N4O4 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-[4-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid
PubChem CID62824161
Molecular FormulaC13H24N4O4
Molecular Weight300.36 g/mol
Exact Mass300.18
IUPAC Name2-[4-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid
SMILESCN(C)C(=O)CCNC(=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C13H24N4O4/c1-15(2)11(18)4-5-14-13(21)17-7-3-6-16(8-9-17)10-12(19)20/h3-10H2,1-2H3,(H,14,21)(H,19,20)
InChIKeyUHLDXPQJTJHWNF-UHFFFAOYSA-N
XLogP-0.73
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(butylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824119
2-[4-[(4-amino-4-oxobutyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 62823777
2-[4-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 62823976
2-[4-(3-methylsulfanylpropylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 63959422
2-[4-(dimethylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 62825178
2-[4-(2-acetamidoethylcarbamoyl)piperazin-1-yl]acetic acid
CID 61201886
2-[4-[(4-methylpiperazin-1-yl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 83018037
2-[4-[2-(dimethylsulfamoyl)ethylcarbamoyl]piperazin-1-yl]acetic acid
CID 106341217
2-[4-(2-methylbutylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823273
3-[(4-methyl-1,4-diazepane-1-carbonyl)amino]propanoic acid
CID 61193497
2-[4-[(4-ethoxy-4-oxobutyl)carbamoyl]piperazin-1-yl]acetic acid
CID 64575856
2-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 82938505

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid (CID 62824161) is 2-[4-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid is CN(C)C(=O)CCNC(=O)N1CCCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is UHLDXPQJTJHWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O4/c1-15(2)11(18)4-5-14-13(21)17-7-3-6-16(8-9-17)10-12(19)20/h3-10H2,1-2H3,(H,14,21)(H,19,20).
What are the key properties of 2-[4-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid?
2-[4-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 300.36 g/mol, XLogP of -0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 62824161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).