(Z)-3-[[N-[2-(1-isocyanatopropan-2-ylamino)-2-oxoethyl]-C-methylcarbonimidoyl]amino]but-2-enamide

C12H19N5O3 — CID 123548458

IUPAC(Z)-3-[[N-[2-(1-isocyanatopropan-2-ylamino)-2-oxoethyl]-C-methylcarbonimidoyl]amino]but-2-enamide
SMILESC/C(=C/C(N)=O)N/C(C)=N/CC(=O)NC(C)CN=C=O
InChIInChI=1S/C12H19N5O3/c1-8(4-11(13)19)16-10(3)15-6-12(20)17-9(2)5-14-7-18/h4,9H,5-6H2,1-3H3,(H2,13,19)(H,15,16)(H,17,20)/b8-4-
InChIKeyYIFCDICPKRMYQN-YWEYNIOJSA-N
MW281.32 g/mol
LogP-0.78
Rot. Bonds7

About (Z)-3-[[N-[2-(1-isocyanatopropan-2-ylamino)-2-oxoethyl]-C-methylcarbonimidoyl]amino]but-2-enamide

(Z)-3-[[N-[2-(1-isocyanatopropan-2-ylamino)-2-oxoethyl]-C-methylcarbonimidoyl]amino]but-2-enamide (PubChem CID 123548458) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is (Z)-3-[[N-[2-(1-isocyanatopropan-2-ylamino)-2-oxoethyl]-C-methylcarbonimidoyl]amino]but-2-enamide.

Molecular Properties

Compound Name(Z)-3-[[N-[2-(1-isocyanatopropan-2-ylamino)-2-oxoethyl]-C-methylcarbonimidoyl]amino]but-2-enamide
PubChem CID123548458
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Name(Z)-3-[[N-[2-(1-isocyanatopropan-2-ylamino)-2-oxoethyl]-C-methylcarbonimidoyl]amino]but-2-enamide
SMILESC/C(=C/C(N)=O)N/C(C)=N/CC(=O)NC(C)CN=C=O
InChIInChI=1S/C12H19N5O3/c1-8(4-11(13)19)16-10(3)15-6-12(20)17-9(2)5-14-7-18/h4,9H,5-6H2,1-3H3,(H2,13,19)(H,15,16)(H,17,20)/b8-4-
InChIKeyYIFCDICPKRMYQN-YWEYNIOJSA-N
XLogP-0.78
TPSA126.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-[[N-[2-(1-isocyanatopropan-2-ylamino)-2-oxoethyl]-C-methylcarbonimidoyl]amino]but-2-enamide 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

6-(Diethylaminomethyl)-4-hydroxy-2-methylpyrimidine
CID 135508651
2-(Aminomethyl)-6-methylpyrimidin-4(3H)-one
CID 135714975
N-((6-Methyl-4-oxo-1,4-dihydropyrimidin-2-yl)methyl)acetamide
CID 136208150
N-(1-(6-Methyl-4-oxo-1,4-dihydropyrimidin-2-yl)ethyl)acetamide
CID 136245430
(3S)-3-ethyl-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]-1,4-diazepan-2-one
CID 136585933
N~2~,N~2~-diethyl-N~1~-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]glycinamide
CID 136663687
N~1~-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-L-norvalinamide
CID 136664961
1,2-Dimethyl-4-methylaminoethylidene-5-imidazolone
CID 129786331
2-methyl-N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]propanamide
CID 137179767
2-methyl-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]propanamide
CID 137301596
4-(difluoromethyl)-2-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one
CID 136103395
6-Methyl-2-({[2-(methylamino)ethyl](2,2,2-trifluoroethyl)amino}methyl)pyrimidin-4-ol
CID 165501516

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[[N-[2-(1-isocyanatopropan-2-ylamino)-2-oxoethyl]-C-methylcarbonimidoyl]amino]but-2-enamide?
The IUPAC name of (Z)-3-[[N-[2-(1-isocyanatopropan-2-ylamino)-2-oxoethyl]-C-methylcarbonimidoyl]amino]but-2-enamide (CID 123548458) is (Z)-3-[[N-[2-(1-isocyanatopropan-2-ylamino)-2-oxoethyl]-C-methylcarbonimidoyl]amino]but-2-enamide.
What is the SMILES notation for (Z)-3-[[N-[2-(1-isocyanatopropan-2-ylamino)-2-oxoethyl]-C-methylcarbonimidoyl]amino]but-2-enamide?
The canonical SMILES for (Z)-3-[[N-[2-(1-isocyanatopropan-2-ylamino)-2-oxoethyl]-C-methylcarbonimidoyl]amino]but-2-enamide is C/C(=C/C(N)=O)N/C(C)=N/CC(=O)NC(C)CN=C=O.
What is the InChIKey of (Z)-3-[[N-[2-(1-isocyanatopropan-2-ylamino)-2-oxoethyl]-C-methylcarbonimidoyl]amino]but-2-enamide?
The InChIKey is YIFCDICPKRMYQN-YWEYNIOJSA-N. The full InChI is InChI=1S/C12H19N5O3/c1-8(4-11(13)19)16-10(3)15-6-12(20)17-9(2)5-14-7-18/h4,9H,5-6H2,1-3H3,(H2,13,19)(H,15,16)(H,17,20)/b8-4-.
What are the key properties of (Z)-3-[[N-[2-(1-isocyanatopropan-2-ylamino)-2-oxoethyl]-C-methylcarbonimidoyl]amino]but-2-enamide?
(Z)-3-[[N-[2-(1-isocyanatopropan-2-ylamino)-2-oxoethyl]-C-methylcarbonimidoyl]amino]but-2-enamide has a molecular weight of 281.32 g/mol, XLogP of -0.78, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[[N-[2-(1-isocyanatopropan-2-ylamino)-2-oxoethyl]-C-methylcarbonimidoyl]amino]but-2-enamide is sourced from PubChem (CID 123548458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).