N-(4-phenylbutyl)-3-(3-phenylprop-2-enoylamino)benzamide

C26H26N2O2 — CID 53245425

IUPACN-(4-phenylbutyl)-3-(3-phenylprop-2-enoylamino)benzamide
SMILESO=C(C=Cc1ccccc1)Nc1cccc(C(=O)NCCCCc2ccccc2)c1
InChIInChI=1S/C26H26N2O2/c29-25(18-17-22-12-5-2-6-13-22)28-24-16-9-15-23(20-24)26(30)27-19-8-7-14-21-10-3-1-4-11-21/h1-6,9-13,15-18,20H,7-8,14,19H2,(H,27,30)(H,28,29)
InChIKeyABWXGORUIVLWKM-UHFFFAOYSA-N
MW398.51 g/mol
LogP5.09
Rot. Bonds9

About N-(4-phenylbutyl)-3-(3-phenylprop-2-enoylamino)benzamide

N-(4-phenylbutyl)-3-(3-phenylprop-2-enoylamino)benzamide (PubChem CID 53245425) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-(4-phenylbutyl)-3-(3-phenylprop-2-enoylamino)benzamide.

Molecular Properties

Compound NameN-(4-phenylbutyl)-3-(3-phenylprop-2-enoylamino)benzamide
PubChem CID53245425
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC NameN-(4-phenylbutyl)-3-(3-phenylprop-2-enoylamino)benzamide
SMILESO=C(C=Cc1ccccc1)Nc1cccc(C(=O)NCCCCc2ccccc2)c1
InChIInChI=1S/C26H26N2O2/c29-25(18-17-22-12-5-2-6-13-22)28-24-16-9-15-23(20-24)26(30)27-19-8-7-14-21-10-3-1-4-11-21/h1-6,9-13,15-18,20H,7-8,14,19H2,(H,27,30)(H,28,29)
InChIKeyABWXGORUIVLWKM-UHFFFAOYSA-N
XLogP5.09
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethoxypropyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]benzamide
CID 55801583
3-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid
CID 164614216
N-butyl-3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]benzamide
CID 17197071
(E)-3-phenyl-N-[3-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-enamide
CID 5286756
N-butyl-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 17197068
2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]acetic acid
CID 12818891
3-chloro-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]benzamide
CID 108571411
3-amino-N-(4-phenylbutyl)benzamide;hydrochloride
CID 19353694
methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate
CID 732141
3-[[(E)-3-phenylprop-2-enoyl]amino]-N-(1,2,4-triazol-4-yl)benzamide
CID 21369505
(E)-3-(4-methylphenyl)-N-(4-phenylbutyl)prop-2-enamide
CID 6293212
3-fluoro-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]benzamide
CID 108574693

Frequently Asked Questions

What is the IUPAC name of N-(4-phenylbutyl)-3-(3-phenylprop-2-enoylamino)benzamide?
The IUPAC name of N-(4-phenylbutyl)-3-(3-phenylprop-2-enoylamino)benzamide (CID 53245425) is N-(4-phenylbutyl)-3-(3-phenylprop-2-enoylamino)benzamide.
What is the SMILES notation for N-(4-phenylbutyl)-3-(3-phenylprop-2-enoylamino)benzamide?
The canonical SMILES for N-(4-phenylbutyl)-3-(3-phenylprop-2-enoylamino)benzamide is O=C(C=Cc1ccccc1)Nc1cccc(C(=O)NCCCCc2ccccc2)c1.
What is the InChIKey of N-(4-phenylbutyl)-3-(3-phenylprop-2-enoylamino)benzamide?
The InChIKey is ABWXGORUIVLWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2/c29-25(18-17-22-12-5-2-6-13-22)28-24-16-9-15-23(20-24)26(30)27-19-8-7-14-21-10-3-1-4-11-21/h1-6,9-13,15-18,20H,7-8,14,19H2,(H,27,30)(H,28,29).
What are the key properties of N-(4-phenylbutyl)-3-(3-phenylprop-2-enoylamino)benzamide?
N-(4-phenylbutyl)-3-(3-phenylprop-2-enoylamino)benzamide has a molecular weight of 398.51 g/mol, XLogP of 5.09, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenylbutyl)-3-(3-phenylprop-2-enoylamino)benzamide is sourced from PubChem (CID 53245425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).