N-(4-iminobutyl)-3-(methylamino)-2-oxopropanamide

C8H15N3O2 — CID 123362112

IUPACN-(4-iminobutyl)-3-(methylamino)-2-oxopropanamide
SMILES[H]/N=C/CCCNC(=O)C(=O)CNC
InChIInChI=1S/C8H15N3O2/c1-10-6-7(12)8(13)11-5-3-2-4-9/h4,9-10H,2-3,5-6H2,1H3,(H,11,13)/b9-4+
InChIKeyRJCNIQKRVBBXJU-RUDMXATFSA-N
MW185.23 g/mol
LogP-0.68
Rot. Bonds7

About N-(4-iminobutyl)-3-(methylamino)-2-oxopropanamide

N-(4-iminobutyl)-3-(methylamino)-2-oxopropanamide (PubChem CID 123362112) has the molecular formula C8H15N3O2 and a molecular weight of 185.23 g/mol. Its IUPAC name is N-(4-iminobutyl)-3-(methylamino)-2-oxopropanamide.

Molecular Properties

Compound NameN-(4-iminobutyl)-3-(methylamino)-2-oxopropanamide
PubChem CID123362112
Molecular FormulaC8H15N3O2
Molecular Weight185.23 g/mol
Exact Mass185.12
IUPAC NameN-(4-iminobutyl)-3-(methylamino)-2-oxopropanamide
SMILES[H]/N=C/CCCNC(=O)C(=O)CNC
InChIInChI=1S/C8H15N3O2/c1-10-6-7(12)8(13)11-5-3-2-4-9/h4,9-10H,2-3,5-6H2,1H3,(H,11,13)/b9-4+
InChIKeyRJCNIQKRVBBXJU-RUDMXATFSA-N
XLogP-0.68
TPSA82.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-imino-2-oxopropyl)-N'-[2-(methylamino)-2-oxoethyl]propanediamide
CID 59882823
N-(3-imino-2-oxopropyl)acetamide
CID 141891338
2,3-diimino-N-(3-oxobutyl)propanamide
CID 144667432
N-[3-(ethylideneamino)-2-oxopropyl]acetamide
CID 162299546
4-imino-N-methyl-2-oxobutanamide
CID 163947894
N-(3-imino-2-oxobutyl)acetamide
CID 164143774
3-imino-2-methyl-N-[(2R)-3-oxobutan-2-yl]propanamide
CID 167261957
4-Acetamido-1-diazoniobut-1-en-2-olate
CID 71409173

Frequently Asked Questions

What is the IUPAC name of N-(4-iminobutyl)-3-(methylamino)-2-oxopropanamide?
The IUPAC name of N-(4-iminobutyl)-3-(methylamino)-2-oxopropanamide (CID 123362112) is N-(4-iminobutyl)-3-(methylamino)-2-oxopropanamide.
What is the SMILES notation for N-(4-iminobutyl)-3-(methylamino)-2-oxopropanamide?
The canonical SMILES for N-(4-iminobutyl)-3-(methylamino)-2-oxopropanamide is [H]/N=C/CCCNC(=O)C(=O)CNC.
What is the InChIKey of N-(4-iminobutyl)-3-(methylamino)-2-oxopropanamide?
The InChIKey is RJCNIQKRVBBXJU-RUDMXATFSA-N. The full InChI is InChI=1S/C8H15N3O2/c1-10-6-7(12)8(13)11-5-3-2-4-9/h4,9-10H,2-3,5-6H2,1H3,(H,11,13)/b9-4+.
What are the key properties of N-(4-iminobutyl)-3-(methylamino)-2-oxopropanamide?
N-(4-iminobutyl)-3-(methylamino)-2-oxopropanamide has a molecular weight of 185.23 g/mol, XLogP of -0.68, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iminobutyl)-3-(methylamino)-2-oxopropanamide is sourced from PubChem (CID 123362112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).