ethyl 3-hydroxy-2-[N'-(2-methylpropyl)carbamimidoyl]-3-phenylprop-2-enoate

C16H22N2O3 — CID 135439073

IUPACethyl 3-hydroxy-2-[N'-(2-methylpropyl)carbamimidoyl]-3-phenylprop-2-enoate
SMILESCCOC(=O)C(=C(O)c1ccccc1)/C(N)=N/CC(C)C
InChIInChI=1S/C16H22N2O3/c1-4-21-16(20)13(15(17)18-10-11(2)3)14(19)12-8-6-5-7-9-12/h5-9,11,19H,4,10H2,1-3H3,(H2,17,18)
InChIKeyQRTRUAJSQYSNAN-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.53
Rot. Bonds6

About ethyl 3-hydroxy-2-[N'-(2-methylpropyl)carbamimidoyl]-3-phenylprop-2-enoate

ethyl 3-hydroxy-2-[N'-(2-methylpropyl)carbamimidoyl]-3-phenylprop-2-enoate (PubChem CID 135439073) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is ethyl 3-hydroxy-2-[N'-(2-methylpropyl)carbamimidoyl]-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-2-[N'-(2-methylpropyl)carbamimidoyl]-3-phenylprop-2-enoate
PubChem CID135439073
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Nameethyl 3-hydroxy-2-[N'-(2-methylpropyl)carbamimidoyl]-3-phenylprop-2-enoate
SMILESCCOC(=O)C(=C(O)c1ccccc1)/C(N)=N/CC(C)C
InChIInChI=1S/C16H22N2O3/c1-4-21-16(20)13(15(17)18-10-11(2)3)14(19)12-8-6-5-7-9-12/h5-9,11,19H,4,10H2,1-3H3,(H2,17,18)
InChIKeyQRTRUAJSQYSNAN-UHFFFAOYSA-N
XLogP2.53
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-hydroxy-2-methyl-3-phenylprop-2-enoate
CID 174429046
methyl 3-hydroxy-3-methoxy-2-[N'-(2-methylpropyl)carbamimidoyl]prop-2-enoate
CID 135464020
2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-3-methylbutanoic acid
CID 135417313
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl 2-(carbamoyliminomethyl)-3-hydroxy-3-phenylprop-2-enoate
CID 173301487
ethyl 2-benzoyl-3-ethoxybut-2-enoate
CID 54223445
ethyl (2Z)-2-hydroxyimino-2-phenylacetate
CID 15075005
2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]hexanoic acid
CID 135837105
diethyl 2-[1-(3-phenoxyphenyl)ethylimino]propanedioate
CID 141472244
ethyl (E)-3-amino-2-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]but-2-enoate
CID 59166619
ethyl 3-hydroxy-2-methanimidoyl-3-phenylprop-2-enoate
CID 136776858
ethyl (2Z)-2-[(4-acetylphenyl)-hydroxymethylidene]-3-oxobutanoate
CID 59915507

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-2-[N'-(2-methylpropyl)carbamimidoyl]-3-phenylprop-2-enoate?
The IUPAC name of ethyl 3-hydroxy-2-[N'-(2-methylpropyl)carbamimidoyl]-3-phenylprop-2-enoate (CID 135439073) is ethyl 3-hydroxy-2-[N'-(2-methylpropyl)carbamimidoyl]-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl 3-hydroxy-2-[N'-(2-methylpropyl)carbamimidoyl]-3-phenylprop-2-enoate?
The canonical SMILES for ethyl 3-hydroxy-2-[N'-(2-methylpropyl)carbamimidoyl]-3-phenylprop-2-enoate is CCOC(=O)C(=C(O)c1ccccc1)/C(N)=N/CC(C)C.
What is the InChIKey of ethyl 3-hydroxy-2-[N'-(2-methylpropyl)carbamimidoyl]-3-phenylprop-2-enoate?
The InChIKey is QRTRUAJSQYSNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-4-21-16(20)13(15(17)18-10-11(2)3)14(19)12-8-6-5-7-9-12/h5-9,11,19H,4,10H2,1-3H3,(H2,17,18).
What are the key properties of ethyl 3-hydroxy-2-[N'-(2-methylpropyl)carbamimidoyl]-3-phenylprop-2-enoate?
ethyl 3-hydroxy-2-[N'-(2-methylpropyl)carbamimidoyl]-3-phenylprop-2-enoate has a molecular weight of 290.36 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-2-[N'-(2-methylpropyl)carbamimidoyl]-3-phenylprop-2-enoate is sourced from PubChem (CID 135439073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).