ethyl 3-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C19H26N6O4 — CID 172979316

IUPACethyl 3-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)OCC)cc1
InChIInChI=1S/C19H26N6O4/c1-5-28-17(26)14(23-18(27)29-19(2,3)4)10-12-6-8-13(9-7-12)24-25-15(11-20)16(21)22/h6-9,14,24H,5,10H2,1-4H3,(H3,21,22)(H,23,27)/b25-15+
InChIKeyCFDXUNRMVVCOGT-MFKUBSTISA-N
MW402.46 g/mol
LogP1.91
Rot. Bonds8

About ethyl 3-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

ethyl 3-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 172979316) has the molecular formula C19H26N6O4 and a molecular weight of 402.46 g/mol. Its IUPAC name is ethyl 3-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID172979316
Molecular FormulaC19H26N6O4
Molecular Weight402.46 g/mol
Exact Mass402.20
IUPAC Nameethyl 3-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)OCC)cc1
InChIInChI=1S/C19H26N6O4/c1-5-28-17(26)14(23-18(27)29-19(2,3)4)10-12-6-8-13(9-7-12)24-25-15(11-20)16(21)22/h6-9,14,24H,5,10H2,1-4H3,(H3,21,22)(H,23,27)/b25-15+
InChIKeyCFDXUNRMVVCOGT-MFKUBSTISA-N
XLogP1.91
TPSA162.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(4-formamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 168652153
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ethyl (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
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ethyl 3-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
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tert-butyl N-[5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-fluorophenyl]carbamate
CID 172977703
(1Z)-2-amino-N-(4-ethylsulfanylanilino)-2-iminoethanimidoyl cyanide
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ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
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CID 67611970
methyl (2S)-3-[4-[(2R)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102353893
ethyl 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
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(2S)-3-(4-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of ethyl 3-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 172979316) is ethyl 3-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for ethyl 3-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for ethyl 3-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is [H]/N=C(N)/C(C#N)=N/Nc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)OCC)cc1.
What is the InChIKey of ethyl 3-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is CFDXUNRMVVCOGT-MFKUBSTISA-N. The full InChI is InChI=1S/C19H26N6O4/c1-5-28-17(26)14(23-18(27)29-19(2,3)4)10-12-6-8-13(9-7-12)24-25-15(11-20)16(21)22/h6-9,14,24H,5,10H2,1-4H3,(H3,21,22)(H,23,27)/b25-15+.
What are the key properties of ethyl 3-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
ethyl 3-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 402.46 g/mol, XLogP of 1.91, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 172979316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).