(Z)-3-(butylamino)-4-(methylamino)-2-oxopent-3-enal

C10H18N2O2 — CID 142173677

IUPAC(Z)-3-(butylamino)-4-(methylamino)-2-oxopent-3-enal
SMILESCCCCN/C(C(=O)C=O)=C(/C)NC
InChIInChI=1S/C10H18N2O2/c1-4-5-6-12-10(8(2)11-3)9(14)7-13/h7,11-12H,4-6H2,1-3H3/b10-8-
InChIKeyAUPHKBUSIGSGOX-NTMALXAHSA-N
MW198.27 g/mol
LogP0.60
Rot. Bonds7

About (Z)-3-(butylamino)-4-(methylamino)-2-oxopent-3-enal

(Z)-3-(butylamino)-4-(methylamino)-2-oxopent-3-enal (PubChem CID 142173677) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is (Z)-3-(butylamino)-4-(methylamino)-2-oxopent-3-enal.

Molecular Properties

Compound Name(Z)-3-(butylamino)-4-(methylamino)-2-oxopent-3-enal
PubChem CID142173677
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name(Z)-3-(butylamino)-4-(methylamino)-2-oxopent-3-enal
SMILESCCCCN/C(C(=O)C=O)=C(/C)NC
InChIInChI=1S/C10H18N2O2/c1-4-5-6-12-10(8(2)11-3)9(14)7-13/h7,11-12H,4-6H2,1-3H3/b10-8-
InChIKeyAUPHKBUSIGSGOX-NTMALXAHSA-N
XLogP0.60
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-(butylamino)-4-(methylamino)-2-oxopent-3-enal 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

1-butyl-3-methylurea;hydrochloride
CID 20501295
N-butyl-12-oxotridecanamide
CID 158110868
N-butyl-7-oxooctanamide
CID 153419892
8-[7-(heptyldisulfanyl)heptyl-[3-[[(2Z)-2-(methylamino)-4-oxohexa-2,5-dien-3-yl]amino]propyl]amino]octanal;9-methoxyheptadecane
CID 170756831
N-butylacetamide;molecular hydrogen
CID 142252069
butylcarbamic acid
CID 3026651
1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219
N-butyl-3-oxobutanamide
CID 5161533
acetaldehyde;N-methylacetamide;pentadecane
CID 90894756
(Z)-N-butyl-3-iodo-2-methylprop-2-enamide
CID 125477558
butylcarbamic acid;zinc
CID 141049802
acetamide;N-butylbutan-1-amine
CID 172792447

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(butylamino)-4-(methylamino)-2-oxopent-3-enal?
The IUPAC name of (Z)-3-(butylamino)-4-(methylamino)-2-oxopent-3-enal (CID 142173677) is (Z)-3-(butylamino)-4-(methylamino)-2-oxopent-3-enal.
What is the SMILES notation for (Z)-3-(butylamino)-4-(methylamino)-2-oxopent-3-enal?
The canonical SMILES for (Z)-3-(butylamino)-4-(methylamino)-2-oxopent-3-enal is CCCCN/C(C(=O)C=O)=C(/C)NC.
What is the InChIKey of (Z)-3-(butylamino)-4-(methylamino)-2-oxopent-3-enal?
The InChIKey is AUPHKBUSIGSGOX-NTMALXAHSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-4-5-6-12-10(8(2)11-3)9(14)7-13/h7,11-12H,4-6H2,1-3H3/b10-8-.
What are the key properties of (Z)-3-(butylamino)-4-(methylamino)-2-oxopent-3-enal?
(Z)-3-(butylamino)-4-(methylamino)-2-oxopent-3-enal has a molecular weight of 198.27 g/mol, XLogP of 0.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(butylamino)-4-(methylamino)-2-oxopent-3-enal is sourced from PubChem (CID 142173677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).