ethyl (E)-2-carbamimidoyl-3-(cyclopropylmethylamino)prop-2-enoate

C10H17N3O2 — CID 138515478

IUPACethyl (E)-2-carbamimidoyl-3-(cyclopropylmethylamino)prop-2-enoate
SMILES[H]/N=C(N)/C(=C\NCC1CC1)C(=O)OCC
InChIInChI=1S/C10H17N3O2/c1-2-15-10(14)8(9(11)12)6-13-5-7-3-4-7/h6-7,13H,2-5H2,1H3,(H3,11,12)/b8-6+
InChIKeyMOSCMZIGMLIYDU-SOFGYWHQSA-N
MW211.26 g/mol
LogP0.37
Rot. Bonds6

About ethyl (E)-2-carbamimidoyl-3-(cyclopropylmethylamino)prop-2-enoate

ethyl (E)-2-carbamimidoyl-3-(cyclopropylmethylamino)prop-2-enoate (PubChem CID 138515478) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is ethyl (E)-2-carbamimidoyl-3-(cyclopropylmethylamino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-carbamimidoyl-3-(cyclopropylmethylamino)prop-2-enoate
PubChem CID138515478
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Nameethyl (E)-2-carbamimidoyl-3-(cyclopropylmethylamino)prop-2-enoate
SMILES[H]/N=C(N)/C(=C\NCC1CC1)C(=O)OCC
InChIInChI=1S/C10H17N3O2/c1-2-15-10(14)8(9(11)12)6-13-5-7-3-4-7/h6-7,13H,2-5H2,1H3,(H3,11,12)/b8-6+
InChIKeyMOSCMZIGMLIYDU-SOFGYWHQSA-N
XLogP0.37
TPSA88.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 2-amino-2-iminoacetate
CID 19017716
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CID 13197984
diethyl 2-[(pentylamino)methylidene]propanedioate
CID 87770755
2-(cyclopropylmethylamino)-2-methylpentanamide
CID 55026560
ethyl 2-methoxybut-2-enoate
CID 141457807
ethyl (Z)-3-cyclopropyl-2-methanimidoylbut-2-enoate
CID 145289787
diethyl 2-[(2,2-dimethylhydrazinyl)methylidene]propanedioate
CID 13114146
methyl 3-amino-2-cyclopentyloxyimino-3-iminopropanoate;hydrochloride
CID 161104805
diethyl 2-[(3-aminoanilino)methylidene]propanedioate
CID 13394075
N-[(4-carbamimidoylcyclohexyl)methyl]-2,2-dimethylpropanamide
CID 23590361
tert-butyl 4-[[[(Z)-3-amino-3-iminoprop-1-enyl]amino]methyl]piperidine-1-carboxylate
CID 155281905
acetylene;diethyl 2-ethylidenepropanedioate
CID 90822746

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-carbamimidoyl-3-(cyclopropylmethylamino)prop-2-enoate?
The IUPAC name of ethyl (E)-2-carbamimidoyl-3-(cyclopropylmethylamino)prop-2-enoate (CID 138515478) is ethyl (E)-2-carbamimidoyl-3-(cyclopropylmethylamino)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-carbamimidoyl-3-(cyclopropylmethylamino)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-carbamimidoyl-3-(cyclopropylmethylamino)prop-2-enoate is [H]/N=C(N)/C(=C\NCC1CC1)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-carbamimidoyl-3-(cyclopropylmethylamino)prop-2-enoate?
The InChIKey is MOSCMZIGMLIYDU-SOFGYWHQSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-2-15-10(14)8(9(11)12)6-13-5-7-3-4-7/h6-7,13H,2-5H2,1H3,(H3,11,12)/b8-6+.
What are the key properties of ethyl (E)-2-carbamimidoyl-3-(cyclopropylmethylamino)prop-2-enoate?
ethyl (E)-2-carbamimidoyl-3-(cyclopropylmethylamino)prop-2-enoate has a molecular weight of 211.26 g/mol, XLogP of 0.37, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-carbamimidoyl-3-(cyclopropylmethylamino)prop-2-enoate is sourced from PubChem (CID 138515478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).