(2R)-2-phenyl-N-[(E)-1-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]ethylideneamino]butanamide

C27H27N3O2 — CID 40574089

IUPAC(2R)-2-phenyl-N-[(E)-1-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]ethylideneamino]butanamide
SMILESCC[C@@H](C(=O)N/N=C(\C)c1cccc(NC(=O)/C=C/c2ccccc2)c1)c1ccccc1
InChIInChI=1S/C27H27N3O2/c1-3-25(22-13-8-5-9-14-22)27(32)30-29-20(2)23-15-10-16-24(19-23)28-26(31)18-17-21-11-6-4-7-12-21/h4-19,25H,3H2,1-2H3,(H,28,31)(H,30,32)/b18-17+,29-20+/t25-/m1/s1
InChIKeyHHPJAGBCUPQYMV-WTWAVSMKSA-N
MW425.53 g/mol
LogP5.37
Rot. Bonds8

About (2R)-2-phenyl-N-[(E)-1-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]ethylideneamino]butanamide

(2R)-2-phenyl-N-[(E)-1-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]ethylideneamino]butanamide (PubChem CID 40574089) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is (2R)-2-phenyl-N-[(E)-1-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]ethylideneamino]butanamide.

Molecular Properties

Compound Name(2R)-2-phenyl-N-[(E)-1-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]ethylideneamino]butanamide
PubChem CID40574089
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC Name(2R)-2-phenyl-N-[(E)-1-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]ethylideneamino]butanamide
SMILESCC[C@@H](C(=O)N/N=C(\C)c1cccc(NC(=O)/C=C/c2ccccc2)c1)c1ccccc1
InChIInChI=1S/C27H27N3O2/c1-3-25(22-13-8-5-9-14-22)27(32)30-29-20(2)23-15-10-16-24(19-23)28-26(31)18-17-21-11-6-4-7-12-21/h4-19,25H,3H2,1-2H3,(H,28,31)(H,30,32)/b18-17+,29-20+/t25-/m1/s1
InChIKeyHHPJAGBCUPQYMV-WTWAVSMKSA-N
XLogP5.37
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[(E)-1-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]ethylideneamino]benzamide
CID 40556391
(E)-3-phenyl-N-[3-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-enamide
CID 5286756
methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate
CID 732141
(2R)-2-phenyl-N-[(Z)-1-pyridin-3-ylethylideneamino]butanamide
CID 26871484
2-phenyl-N-[(E)-1-pyridin-3-ylethylideneamino]butanamide
CID 25237434
N-methyl-3-[[(E)-3-(3-phenylphenyl)prop-2-enoyl]amino]benzamide
CID 38924103
N-(4-acetamidophenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide
CID 18901998
(E)-N,3-diphenylprop-2-enamide;ethane
CID 123527291
(E)-N-(3-acetylphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 797467
(Z)-3-(3-methylphenyl)-N-phenylprop-2-enamide
CID 97305777
3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 11962227
N-(3-acetylphenyl)-3-(4-bromophenyl)prop-2-enamide
CID 896669

Frequently Asked Questions

What is the IUPAC name of (2R)-2-phenyl-N-[(E)-1-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]ethylideneamino]butanamide?
The IUPAC name of (2R)-2-phenyl-N-[(E)-1-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]ethylideneamino]butanamide (CID 40574089) is (2R)-2-phenyl-N-[(E)-1-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]ethylideneamino]butanamide.
What is the SMILES notation for (2R)-2-phenyl-N-[(E)-1-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]ethylideneamino]butanamide?
The canonical SMILES for (2R)-2-phenyl-N-[(E)-1-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]ethylideneamino]butanamide is CC[C@@H](C(=O)N/N=C(\C)c1cccc(NC(=O)/C=C/c2ccccc2)c1)c1ccccc1.
What is the InChIKey of (2R)-2-phenyl-N-[(E)-1-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]ethylideneamino]butanamide?
The InChIKey is HHPJAGBCUPQYMV-WTWAVSMKSA-N. The full InChI is InChI=1S/C27H27N3O2/c1-3-25(22-13-8-5-9-14-22)27(32)30-29-20(2)23-15-10-16-24(19-23)28-26(31)18-17-21-11-6-4-7-12-21/h4-19,25H,3H2,1-2H3,(H,28,31)(H,30,32)/b18-17+,29-20+/t25-/m1/s1.
What are the key properties of (2R)-2-phenyl-N-[(E)-1-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]ethylideneamino]butanamide?
(2R)-2-phenyl-N-[(E)-1-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]ethylideneamino]butanamide has a molecular weight of 425.53 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-phenyl-N-[(E)-1-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]ethylideneamino]butanamide is sourced from PubChem (CID 40574089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).