(4-carbamimidoylphenyl) (E)-2-methyl-3-[4-(pentan-2-ylcarbamoyl)phenyl]prop-2-enoate

C23H27N3O3 — CID 21130037

IUPAC(4-carbamimidoylphenyl) (E)-2-methyl-3-[4-(pentan-2-ylcarbamoyl)phenyl]prop-2-enoate
SMILES[H]/N=C(\N)c1ccc(OC(=O)/C(C)=C/c2ccc(C(=O)NC(C)CCC)cc2)cc1
InChIInChI=1S/C23H27N3O3/c1-4-5-16(3)26-22(27)19-8-6-17(7-9-19)14-15(2)23(28)29-20-12-10-18(11-13-20)21(24)25/h6-14,16H,4-5H2,1-3H3,(H3,24,25)(H,26,27)/b15-14+
InChIKeyUNFUKNZRUWYBGP-CCEZHUSRSA-N
MW393.49 g/mol
LogP3.90
Rot. Bonds8

About (4-carbamimidoylphenyl) (E)-2-methyl-3-[4-(pentan-2-ylcarbamoyl)phenyl]prop-2-enoate

(4-carbamimidoylphenyl) (E)-2-methyl-3-[4-(pentan-2-ylcarbamoyl)phenyl]prop-2-enoate (PubChem CID 21130037) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is (4-carbamimidoylphenyl) (E)-2-methyl-3-[4-(pentan-2-ylcarbamoyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(4-carbamimidoylphenyl) (E)-2-methyl-3-[4-(pentan-2-ylcarbamoyl)phenyl]prop-2-enoate
PubChem CID21130037
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name(4-carbamimidoylphenyl) (E)-2-methyl-3-[4-(pentan-2-ylcarbamoyl)phenyl]prop-2-enoate
SMILES[H]/N=C(\N)c1ccc(OC(=O)/C(C)=C/c2ccc(C(=O)NC(C)CCC)cc2)cc1
InChIInChI=1S/C23H27N3O3/c1-4-5-16(3)26-22(27)19-8-6-17(7-9-19)14-15(2)23(28)29-20-12-10-18(11-13-20)21(24)25/h6-14,16H,4-5H2,1-3H3,(H3,24,25)(H,26,27)/b15-14+
InChIKeyUNFUKNZRUWYBGP-CCEZHUSRSA-N
XLogP3.90
TPSA105.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.90
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-carbamimidoylphenyl) (E)-2-methyl-3-[4-(pentan-2-ylcarbamoyl)phenyl]prop-2-enoate?
The IUPAC name of (4-carbamimidoylphenyl) (E)-2-methyl-3-[4-(pentan-2-ylcarbamoyl)phenyl]prop-2-enoate (CID 21130037) is (4-carbamimidoylphenyl) (E)-2-methyl-3-[4-(pentan-2-ylcarbamoyl)phenyl]prop-2-enoate.
What is the SMILES notation for (4-carbamimidoylphenyl) (E)-2-methyl-3-[4-(pentan-2-ylcarbamoyl)phenyl]prop-2-enoate?
The canonical SMILES for (4-carbamimidoylphenyl) (E)-2-methyl-3-[4-(pentan-2-ylcarbamoyl)phenyl]prop-2-enoate is [H]/N=C(\N)c1ccc(OC(=O)/C(C)=C/c2ccc(C(=O)NC(C)CCC)cc2)cc1.
What is the InChIKey of (4-carbamimidoylphenyl) (E)-2-methyl-3-[4-(pentan-2-ylcarbamoyl)phenyl]prop-2-enoate?
The InChIKey is UNFUKNZRUWYBGP-CCEZHUSRSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-4-5-16(3)26-22(27)19-8-6-17(7-9-19)14-15(2)23(28)29-20-12-10-18(11-13-20)21(24)25/h6-14,16H,4-5H2,1-3H3,(H3,24,25)(H,26,27)/b15-14+.
What are the key properties of (4-carbamimidoylphenyl) (E)-2-methyl-3-[4-(pentan-2-ylcarbamoyl)phenyl]prop-2-enoate?
(4-carbamimidoylphenyl) (E)-2-methyl-3-[4-(pentan-2-ylcarbamoyl)phenyl]prop-2-enoate has a molecular weight of 393.49 g/mol, XLogP of 3.90, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamimidoylphenyl) (E)-2-methyl-3-[4-(pentan-2-ylcarbamoyl)phenyl]prop-2-enoate is sourced from PubChem (CID 21130037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).