methyl (E)-2-cyano-3-[3-(propylcarbamoyl)anilino]prop-2-enoate

C15H17N3O3 — CID 17222770

IUPACmethyl (E)-2-cyano-3-[3-(propylcarbamoyl)anilino]prop-2-enoate
SMILESCCCNC(=O)c1cccc(N/C=C(\C#N)C(=O)OC)c1
InChIInChI=1S/C15H17N3O3/c1-3-7-17-14(19)11-5-4-6-13(8-11)18-10-12(9-16)15(20)21-2/h4-6,8,10,18H,3,7H2,1-2H3,(H,17,19)/b12-10+
InChIKeyBSJVVZMFAHFDRV-ZRDIBKRKSA-N
MW287.32 g/mol
LogP1.82
Rot. Bonds6

About methyl (E)-2-cyano-3-[3-(propylcarbamoyl)anilino]prop-2-enoate

methyl (E)-2-cyano-3-[3-(propylcarbamoyl)anilino]prop-2-enoate (PubChem CID 17222770) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is methyl (E)-2-cyano-3-[3-(propylcarbamoyl)anilino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-cyano-3-[3-(propylcarbamoyl)anilino]prop-2-enoate
PubChem CID17222770
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Namemethyl (E)-2-cyano-3-[3-(propylcarbamoyl)anilino]prop-2-enoate
SMILESCCCNC(=O)c1cccc(N/C=C(\C#N)C(=O)OC)c1
InChIInChI=1S/C15H17N3O3/c1-3-7-17-14(19)11-5-4-6-13(8-11)18-10-12(9-16)15(20)21-2/h4-6,8,10,18H,3,7H2,1-2H3,(H,17,19)/b12-10+
InChIKeyBSJVVZMFAHFDRV-ZRDIBKRKSA-N
XLogP1.82
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-3-(3-carbamoylanilino)-2-cyanoprop-2-enoate
CID 26160657
methyl (Z)-2-cyano-3-(3-ethoxyanilino)prop-2-enoate
CID 19629055
methyl (E)-2-cyano-3-[4-(ethylcarbamoyl)anilino]prop-2-enoate
CID 17234428
ethyl (E)-2-cyano-3-[3-(propan-2-ylcarbamoyl)anilino]prop-2-enoate
CID 17197549
(Z)-3-(3-bromoanilino)-2-cyano-N-propylprop-2-enamide
CID 108820383
ethyl (E)-2-cyano-3-[3-(dimethylcarbamoyl)anilino]prop-2-enoate
CID 17231934
(Z)-3-(3-acetylanilino)-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 108833287
3-(ethylamino)-N-propylbenzamide
CID 43676038
methyl (Z)-3-[4-(benzylcarbamoyl)anilino]-2-cyanoprop-2-enoate
CID 28640024
(Z)-3-(3-acetylanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836625
methyl 3-[[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108837213
methyl (E)-2-cyano-3-(3-phenylmethoxyanilino)prop-2-enoate
CID 17138360

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-cyano-3-[3-(propylcarbamoyl)anilino]prop-2-enoate?
The IUPAC name of methyl (E)-2-cyano-3-[3-(propylcarbamoyl)anilino]prop-2-enoate (CID 17222770) is methyl (E)-2-cyano-3-[3-(propylcarbamoyl)anilino]prop-2-enoate.
What is the SMILES notation for methyl (E)-2-cyano-3-[3-(propylcarbamoyl)anilino]prop-2-enoate?
The canonical SMILES for methyl (E)-2-cyano-3-[3-(propylcarbamoyl)anilino]prop-2-enoate is CCCNC(=O)c1cccc(N/C=C(\C#N)C(=O)OC)c1.
What is the InChIKey of methyl (E)-2-cyano-3-[3-(propylcarbamoyl)anilino]prop-2-enoate?
The InChIKey is BSJVVZMFAHFDRV-ZRDIBKRKSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-3-7-17-14(19)11-5-4-6-13(8-11)18-10-12(9-16)15(20)21-2/h4-6,8,10,18H,3,7H2,1-2H3,(H,17,19)/b12-10+.
What are the key properties of methyl (E)-2-cyano-3-[3-(propylcarbamoyl)anilino]prop-2-enoate?
methyl (E)-2-cyano-3-[3-(propylcarbamoyl)anilino]prop-2-enoate has a molecular weight of 287.32 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-cyano-3-[3-(propylcarbamoyl)anilino]prop-2-enoate is sourced from PubChem (CID 17222770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).