N-(3-methylbutyl)-4-[[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]methyl]benzamide

C23H28N2O2 — CID 5470473

IUPACN-(3-methylbutyl)-4-[[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]methyl]benzamide
SMILESC/C(=C\c1ccccc1)C(=O)NCc1ccc(C(=O)NCCC(C)C)cc1
InChIInChI=1S/C23H28N2O2/c1-17(2)13-14-24-23(27)21-11-9-20(10-12-21)16-25-22(26)18(3)15-19-7-5-4-6-8-19/h4-12,15,17H,13-14,16H2,1-3H3,(H,24,27)(H,25,26)/b18-15+
InChIKeyGFYSCQFSUNMNIC-OBGWFSINSA-N
MW364.49 g/mol
LogP4.18
Rot. Bonds8

About N-(3-methylbutyl)-4-[[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]methyl]benzamide

N-(3-methylbutyl)-4-[[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]methyl]benzamide (PubChem CID 5470473) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is N-(3-methylbutyl)-4-[[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-4-[[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]methyl]benzamide
PubChem CID5470473
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC NameN-(3-methylbutyl)-4-[[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]methyl]benzamide
SMILESC/C(=C\c1ccccc1)C(=O)NCc1ccc(C(=O)NCCC(C)C)cc1
InChIInChI=1S/C23H28N2O2/c1-17(2)13-14-24-23(27)21-11-9-20(10-12-21)16-25-22(26)18(3)15-19-7-5-4-6-8-19/h4-12,15,17H,13-14,16H2,1-3H3,(H,24,27)(H,25,26)/b18-15+
InChIKeyGFYSCQFSUNMNIC-OBGWFSINSA-N
XLogP4.18
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]methyl]-N-(2-phenylethyl)benzamide
CID 5470459
(E)-N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-phenylprop-2-enamide
CID 110298595
4-[(3-methylbutylcarbamoylamino)methyl]benzoic acid
CID 61184226
N-[2-[[(E)-3-(2-fluorophenyl)-2-methylprop-2-enoyl]amino]ethyl]benzamide
CID 110309432
4-iodo-N-(3-methylbutyl)benzamide
CID 2232834
N-[(E)-3-(benzylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
CID 2252632
(E)-2-methyl-N-[(2-methyl-1H-indol-5-yl)methyl]-3-phenylprop-2-enamide
CID 110425618
N-methyl-4-[[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]methyl]benzamide
CID 110976961
N-(3-methylbutyl)-4-(2-phenylethylsulfamoyl)benzamide
CID 109061010
N-benzyl-6-(3-methylbutylamino)pyridine-3-carboxamide
CID 109155596
N-benzyl-4-[4-(benzylcarbamoyl)benzoyl]benzamide
CID 20598592
N-[(2-methoxyphenyl)methyl]-2-methyl-3-phenylprop-2-enamide
CID 4672170

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-4-[[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]methyl]benzamide?
The IUPAC name of N-(3-methylbutyl)-4-[[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]methyl]benzamide (CID 5470473) is N-(3-methylbutyl)-4-[[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]methyl]benzamide.
What is the SMILES notation for N-(3-methylbutyl)-4-[[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]methyl]benzamide?
The canonical SMILES for N-(3-methylbutyl)-4-[[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]methyl]benzamide is C/C(=C\c1ccccc1)C(=O)NCc1ccc(C(=O)NCCC(C)C)cc1.
What is the InChIKey of N-(3-methylbutyl)-4-[[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]methyl]benzamide?
The InChIKey is GFYSCQFSUNMNIC-OBGWFSINSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-17(2)13-14-24-23(27)21-11-9-20(10-12-21)16-25-22(26)18(3)15-19-7-5-4-6-8-19/h4-12,15,17H,13-14,16H2,1-3H3,(H,24,27)(H,25,26)/b18-15+.
What are the key properties of N-(3-methylbutyl)-4-[[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]methyl]benzamide?
N-(3-methylbutyl)-4-[[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]methyl]benzamide has a molecular weight of 364.49 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-4-[[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]methyl]benzamide is sourced from PubChem (CID 5470473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).