(4-carbamimidoylphenyl) (E)-3-phenylprop-2-enoate

C16H14N2O2 — CID 6438970

IUPAC(4-carbamimidoylphenyl) (E)-3-phenylprop-2-enoate
SMILES[H]/N=C(\N)c1ccc(OC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C16H14N2O2/c17-16(18)13-7-9-14(10-8-13)20-15(19)11-6-12-4-2-1-3-5-12/h1-11H,(H3,17,18)/b11-6+
InChIKeySYMNKMKOTLVJCE-IZZDOVSWSA-N
MW266.30 g/mol
LogP2.59
Rot. Bonds4

About (4-carbamimidoylphenyl) (E)-3-phenylprop-2-enoate

(4-carbamimidoylphenyl) (E)-3-phenylprop-2-enoate (PubChem CID 6438970) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is (4-carbamimidoylphenyl) (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name(4-carbamimidoylphenyl) (E)-3-phenylprop-2-enoate
PubChem CID6438970
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name(4-carbamimidoylphenyl) (E)-3-phenylprop-2-enoate
SMILES[H]/N=C(\N)c1ccc(OC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C16H14N2O2/c17-16(18)13-7-9-14(10-8-13)20-15(19)11-6-12-4-2-1-3-5-12/h1-11H,(H3,17,18)/b11-6+
InChIKeySYMNKMKOTLVJCE-IZZDOVSWSA-N
XLogP2.59
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-amino-3-iminoprop-1-enyl)phenyl] 3-phenylprop-2-enoate
CID 54323946
(4-carbamimidoyl-2-methoxyphenyl) (E)-3-phenylprop-2-enoate
CID 13178457
(4-carbamimidoylphenyl) (E)-3-(furan-2-yl)prop-2-enoate
CID 21272949
(4-aminophenyl) (E)-3-phenylprop-2-enoate
CID 87778224
3-(4-carbamimidoylphenyl)prop-2-enoic acid
CID 54071755
(4-hydroxyphenyl) (E)-3-phenylprop-2-enoate
CID 639941
5-[4-(4-carbamimidoylphenoxy)carbonylphenyl]penta-2,4-dienoic acid
CID 152782055
ethane;phenyl 3-phenylprop-2-enoate
CID 90878305
phenyl 3-[4-(3-oxo-3-phenoxyprop-1-enyl)phenyl]prop-2-enoate
CID 86184537
(4-bromophenyl) 3-phenylprop-2-enoate
CID 759220
[3,5-bis[[(E)-3-phenylprop-2-enoyl]oxy]phenyl] (E)-3-phenylprop-2-enoate
CID 59860900
[4-(carbamoyliminomethyl)phenyl] (E)-3-phenylprop-2-enoate
CID 167564402

Frequently Asked Questions

What is the IUPAC name of (4-carbamimidoylphenyl) (E)-3-phenylprop-2-enoate?
The IUPAC name of (4-carbamimidoylphenyl) (E)-3-phenylprop-2-enoate (CID 6438970) is (4-carbamimidoylphenyl) (E)-3-phenylprop-2-enoate.
What is the SMILES notation for (4-carbamimidoylphenyl) (E)-3-phenylprop-2-enoate?
The canonical SMILES for (4-carbamimidoylphenyl) (E)-3-phenylprop-2-enoate is [H]/N=C(\N)c1ccc(OC(=O)/C=C/c2ccccc2)cc1.
What is the InChIKey of (4-carbamimidoylphenyl) (E)-3-phenylprop-2-enoate?
The InChIKey is SYMNKMKOTLVJCE-IZZDOVSWSA-N. The full InChI is InChI=1S/C16H14N2O2/c17-16(18)13-7-9-14(10-8-13)20-15(19)11-6-12-4-2-1-3-5-12/h1-11H,(H3,17,18)/b11-6+.
What are the key properties of (4-carbamimidoylphenyl) (E)-3-phenylprop-2-enoate?
(4-carbamimidoylphenyl) (E)-3-phenylprop-2-enoate has a molecular weight of 266.30 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamimidoylphenyl) (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 6438970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).