(E)-N-[[4-[(hexylamino)carbamoyl]phenyl]methyl]-3-phenylprop-2-enamide

C23H29N3O2 — CID 139558714

IUPAC(E)-N-[[4-[(hexylamino)carbamoyl]phenyl]methyl]-3-phenylprop-2-enamide
SMILESCCCCCCNNC(=O)c1ccc(CNC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C23H29N3O2/c1-2-3-4-8-17-25-26-23(28)21-14-11-20(12-15-21)18-24-22(27)16-13-19-9-6-5-7-10-19/h5-7,9-16,25H,2-4,8,17-18H2,1H3,(H,24,27)(H,26,28)/b16-13+
InChIKeyZMJXCXWSJXRUAN-DTQAZKPQSA-N
MW379.50 g/mol
LogP3.83
Rot. Bonds11

About (E)-N-[[4-[(hexylamino)carbamoyl]phenyl]methyl]-3-phenylprop-2-enamide

(E)-N-[[4-[(hexylamino)carbamoyl]phenyl]methyl]-3-phenylprop-2-enamide (PubChem CID 139558714) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is (E)-N-[[4-[(hexylamino)carbamoyl]phenyl]methyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[4-[(hexylamino)carbamoyl]phenyl]methyl]-3-phenylprop-2-enamide
PubChem CID139558714
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name(E)-N-[[4-[(hexylamino)carbamoyl]phenyl]methyl]-3-phenylprop-2-enamide
SMILESCCCCCCNNC(=O)c1ccc(CNC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C23H29N3O2/c1-2-3-4-8-17-25-26-23(28)21-14-11-20(12-15-21)18-24-22(27)16-13-19-9-6-5-7-10-19/h5-7,9-16,25H,2-4,8,17-18H2,1H3,(H,24,27)(H,26,28)/b16-13+
InChIKeyZMJXCXWSJXRUAN-DTQAZKPQSA-N
XLogP3.83
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-[(hexylamino)carbamoyl]phenyl]methyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[[4-[(hexylamino)carbamoyl]phenyl]methyl]-3-phenylprop-2-enamide (CID 139558714) is (E)-N-[[4-[(hexylamino)carbamoyl]phenyl]methyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[[4-[(hexylamino)carbamoyl]phenyl]methyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[[4-[(hexylamino)carbamoyl]phenyl]methyl]-3-phenylprop-2-enamide is CCCCCCNNC(=O)c1ccc(CNC(=O)/C=C/c2ccccc2)cc1.
What is the InChIKey of (E)-N-[[4-[(hexylamino)carbamoyl]phenyl]methyl]-3-phenylprop-2-enamide?
The InChIKey is ZMJXCXWSJXRUAN-DTQAZKPQSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-2-3-4-8-17-25-26-23(28)21-14-11-20(12-15-21)18-24-22(27)16-13-19-9-6-5-7-10-19/h5-7,9-16,25H,2-4,8,17-18H2,1H3,(H,24,27)(H,26,28)/b16-13+.
What are the key properties of (E)-N-[[4-[(hexylamino)carbamoyl]phenyl]methyl]-3-phenylprop-2-enamide?
(E)-N-[[4-[(hexylamino)carbamoyl]phenyl]methyl]-3-phenylprop-2-enamide has a molecular weight of 379.50 g/mol, XLogP of 3.83, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-[(hexylamino)carbamoyl]phenyl]methyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 139558714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).