(4-carbamimidoyl-2-methoxyphenyl) (E)-3-phenylprop-2-enoate

C17H16N2O3 — CID 13178457

IUPAC(4-carbamimidoyl-2-methoxyphenyl) (E)-3-phenylprop-2-enoate
SMILES[H]/N=C(\N)c1ccc(OC(=O)/C=C/c2ccccc2)c(OC)c1
InChIInChI=1S/C17H16N2O3/c1-21-15-11-13(17(18)19)8-9-14(15)22-16(20)10-7-12-5-3-2-4-6-12/h2-11H,1H3,(H3,18,19)/b10-7+
InChIKeyXWYATGACOSIQKB-JXMROGBWSA-N
MW296.33 g/mol
LogP2.60
Rot. Bonds5

About (4-carbamimidoyl-2-methoxyphenyl) (E)-3-phenylprop-2-enoate

(4-carbamimidoyl-2-methoxyphenyl) (E)-3-phenylprop-2-enoate (PubChem CID 13178457) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is (4-carbamimidoyl-2-methoxyphenyl) (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name(4-carbamimidoyl-2-methoxyphenyl) (E)-3-phenylprop-2-enoate
PubChem CID13178457
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name(4-carbamimidoyl-2-methoxyphenyl) (E)-3-phenylprop-2-enoate
SMILES[H]/N=C(\N)c1ccc(OC(=O)/C=C/c2ccccc2)c(OC)c1
InChIInChI=1S/C17H16N2O3/c1-21-15-11-13(17(18)19)8-9-14(15)22-16(20)10-7-12-5-3-2-4-6-12/h2-11H,1H3,(H3,18,19)/b10-7+
InChIKeyXWYATGACOSIQKB-JXMROGBWSA-N
XLogP2.60
TPSA85.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.60
H-Bond Donors ≤ 52
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-carbamimidoylphenyl) (E)-3-phenylprop-2-enoate
CID 6438970
[3-methoxy-4-(3-phenylprop-2-enoyloxy)phenyl] 3-phenylprop-2-enoate
CID 123758297
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 36828005
(Z)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92997690
[4-[(carbamoylamino)methyl]-2-methoxyphenyl] (E)-3-phenylprop-2-enoate
CID 174233945
[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 19171057
methyl 4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxy-3-methoxybenzoate
CID 26213210
(4-benzoyl-2-methylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 19184968
(2-methoxyphenyl) (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 26688230
(3,4,5-trimethoxyphenyl) 3-phenylprop-2-enoate
CID 71323634
[4-bromo-2-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6073791
[4-[(acetylhydrazinylidene)methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate
CID 5015541

Frequently Asked Questions

What is the IUPAC name of (4-carbamimidoyl-2-methoxyphenyl) (E)-3-phenylprop-2-enoate?
The IUPAC name of (4-carbamimidoyl-2-methoxyphenyl) (E)-3-phenylprop-2-enoate (CID 13178457) is (4-carbamimidoyl-2-methoxyphenyl) (E)-3-phenylprop-2-enoate.
What is the SMILES notation for (4-carbamimidoyl-2-methoxyphenyl) (E)-3-phenylprop-2-enoate?
The canonical SMILES for (4-carbamimidoyl-2-methoxyphenyl) (E)-3-phenylprop-2-enoate is [H]/N=C(\N)c1ccc(OC(=O)/C=C/c2ccccc2)c(OC)c1.
What is the InChIKey of (4-carbamimidoyl-2-methoxyphenyl) (E)-3-phenylprop-2-enoate?
The InChIKey is XWYATGACOSIQKB-JXMROGBWSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-21-15-11-13(17(18)19)8-9-14(15)22-16(20)10-7-12-5-3-2-4-6-12/h2-11H,1H3,(H3,18,19)/b10-7+.
What are the key properties of (4-carbamimidoyl-2-methoxyphenyl) (E)-3-phenylprop-2-enoate?
(4-carbamimidoyl-2-methoxyphenyl) (E)-3-phenylprop-2-enoate has a molecular weight of 296.33 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamimidoyl-2-methoxyphenyl) (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 13178457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).