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

C13H24N4O4 — CID 106917007

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

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

2-[4-[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 106917007) has the molecular formula C13H24N4O4 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-[4-[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid
PubChem CID106917007
Molecular FormulaC13H24N4O4
Molecular Weight300.36 g/mol
Exact Mass300.18
IUPAC Name2-[4-[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid
SMILESCNC(=O)CCN(C)C(=O)N1CCCN(CC(=O)O)CC1
InChIInChI=1S/C13H24N4O4/c1-14-11(18)4-7-15(2)13(21)17-6-3-5-16(8-9-17)10-12(19)20/h3-10H2,1-2H3,(H,14,18)(H,19,20)
InChIKeyNMNCFJQZIBMXLP-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

Analyze 2-[4-[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[2-(dimethylamino)ethyl-methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 63699766
2-[4-(dimethylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 62825178
2-[4-[4-(methylamino)-4-oxobutyl]-1,4-diazepan-1-yl]acetic acid
CID 63892098
2-[1-[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]piperidin-4-yl]acetic acid
CID 106917160
2-[4-[bis(2-hydroxyethyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 62825537
3-[4-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]piperazin-1-yl]propanoic acid
CID 61196920
2-[4,7-bis(carboxymethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 19838418
2-[4-[3-(methylamino)propanoyl]-1,4-diazepan-1-yl]acetic acid
CID 55118909
2-[4-[cyclopentylmethyl(methyl)carbamoyl]piperazin-1-yl]acetic acid
CID 63657971
2-[1-[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]azetidin-3-yl]acetic acid
CID 106917190
3-[4,10-bis(carboxymethyl)-7-[3-(methylamino)-3-oxopropyl]-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
CID 122463672
2-(4-propan-2-yloxycarbonyl-1,4-diazepan-1-yl)acetic acid
CID 55119006

Frequently Asked Questions

What is the IUPAC name of 2-[4-[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid (CID 106917007) is 2-[4-[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid is CNC(=O)CCN(C)C(=O)N1CCCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is NMNCFJQZIBMXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O4/c1-14-11(18)4-7-15(2)13(21)17-6-3-5-16(8-9-17)10-12(19)20/h3-10H2,1-2H3,(H,14,18)(H,19,20).
What are the key properties of 2-[4-[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid?
2-[4-[methyl-[3-(methylamino)-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-[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 106917007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).