3-tert-butyl-N-[3-[N-[2-(ethylcarbamoyl)prop-2-enyl]-C-methylcarbonimidoyl]-4-methylphenyl]-5-(piperidin-1-ylmethyl)benzamide

C32H44N4O2 — CID 143497746

IUPAC3-tert-butyl-N-[3-[N-[2-(ethylcarbamoyl)prop-2-enyl]-C-methylcarbonimidoyl]-4-methylphenyl]-5-(piperidin-1-ylmethyl)benzamide
SMILESC=C(C/N=C(\C)c1cc(NC(=O)c2cc(CN3CCCCC3)cc(C(C)(C)C)c2)ccc1C)C(=O)NCC
InChIInChI=1S/C32H44N4O2/c1-8-33-30(37)23(3)20-34-24(4)29-19-28(13-12-22(29)2)35-31(38)26-16-25(17-27(18-26)32(5,6)7)21-36-14-10-9-11-15-36/h12-13,16-19H,3,8-11,14-15,20-21H2,1-2,4-7H3,(H,33,37)(H,35,38)/b34-24+
InChIKeyXPJDIOJLKALUHU-JGRMKTMXSA-N
MW516.73 g/mol
LogP6.03
Rot. Bonds9

About 3-tert-butyl-N-[3-[N-[2-(ethylcarbamoyl)prop-2-enyl]-C-methylcarbonimidoyl]-4-methylphenyl]-5-(piperidin-1-ylmethyl)benzamide

3-tert-butyl-N-[3-[N-[2-(ethylcarbamoyl)prop-2-enyl]-C-methylcarbonimidoyl]-4-methylphenyl]-5-(piperidin-1-ylmethyl)benzamide (PubChem CID 143497746) has the molecular formula C32H44N4O2 and a molecular weight of 516.73 g/mol. Its IUPAC name is 3-tert-butyl-N-[3-[N-[2-(ethylcarbamoyl)prop-2-enyl]-C-methylcarbonimidoyl]-4-methylphenyl]-5-(piperidin-1-ylmethyl)benzamide.

Molecular Properties

Compound Name3-tert-butyl-N-[3-[N-[2-(ethylcarbamoyl)prop-2-enyl]-C-methylcarbonimidoyl]-4-methylphenyl]-5-(piperidin-1-ylmethyl)benzamide
PubChem CID143497746
Molecular FormulaC32H44N4O2
Molecular Weight516.73 g/mol
Exact Mass516.35
IUPAC Name3-tert-butyl-N-[3-[N-[2-(ethylcarbamoyl)prop-2-enyl]-C-methylcarbonimidoyl]-4-methylphenyl]-5-(piperidin-1-ylmethyl)benzamide
SMILESC=C(C/N=C(\C)c1cc(NC(=O)c2cc(CN3CCCCC3)cc(C(C)(C)C)c2)ccc1C)C(=O)NCC
InChIInChI=1S/C32H44N4O2/c1-8-33-30(37)23(3)20-34-24(4)29-19-28(13-12-22(29)2)35-31(38)26-16-25(17-27(18-26)32(5,6)7)21-36-14-10-9-11-15-36/h12-13,16-19H,3,8-11,14-15,20-21H2,1-2,4-7H3,(H,33,37)(H,35,38)/b34-24+
InChIKeyXPJDIOJLKALUHU-JGRMKTMXSA-N
XLogP6.03
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.73
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-tert-butyl-N-[3-[N-[2-(ethylcarbamoyl)prop-2-enyl]-C-methylcarbonimidoyl]-4-methylphenyl]-5-(piperidin-1-ylmethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(5-acetyl-1,2-oxazol-3-yl)-4-methylphenyl]-3-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 143497683
5-amino-N-[4-(azepan-1-ylmethyl)phenyl]-2-methylbenzamide;dihydrochloride
CID 120645609
3,4-dimethyl-N-[3-methyl-5-(pyrrolidin-1-ylmethyl)phenyl]benzamide
CID 70790693
N-[3-[amino-[(Z)-2-amino-2-pyrimidin-5-ylethenyl]amino]-4-methylphenyl]-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)benzamide
CID 162544598
N-[3-(imidazol-1-ylmethyl)phenyl]-3-(piperidin-1-ylmethyl)benzamide
CID 155951666
N-(4-methyl-3-nitrophenyl)-3-(pyrrolidin-1-ylmethyl)benzamide
CID 60560572
3,4,5-triethoxy-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 2945862
3-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]benzoic acid
CID 146134371
4-(azepan-1-ylmethyl)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzamide
CID 38099080
CID 58148317
CID 58148317
N-[3-(ethylaminomethyl)phenyl]-3-(pyrrolidin-1-ylmethyl)benzamide;dihydrochloride
CID 119438516
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43925182

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[3-[N-[2-(ethylcarbamoyl)prop-2-enyl]-C-methylcarbonimidoyl]-4-methylphenyl]-5-(piperidin-1-ylmethyl)benzamide?
The IUPAC name of 3-tert-butyl-N-[3-[N-[2-(ethylcarbamoyl)prop-2-enyl]-C-methylcarbonimidoyl]-4-methylphenyl]-5-(piperidin-1-ylmethyl)benzamide (CID 143497746) is 3-tert-butyl-N-[3-[N-[2-(ethylcarbamoyl)prop-2-enyl]-C-methylcarbonimidoyl]-4-methylphenyl]-5-(piperidin-1-ylmethyl)benzamide.
What is the SMILES notation for 3-tert-butyl-N-[3-[N-[2-(ethylcarbamoyl)prop-2-enyl]-C-methylcarbonimidoyl]-4-methylphenyl]-5-(piperidin-1-ylmethyl)benzamide?
The canonical SMILES for 3-tert-butyl-N-[3-[N-[2-(ethylcarbamoyl)prop-2-enyl]-C-methylcarbonimidoyl]-4-methylphenyl]-5-(piperidin-1-ylmethyl)benzamide is C=C(C/N=C(\C)c1cc(NC(=O)c2cc(CN3CCCCC3)cc(C(C)(C)C)c2)ccc1C)C(=O)NCC.
What is the InChIKey of 3-tert-butyl-N-[3-[N-[2-(ethylcarbamoyl)prop-2-enyl]-C-methylcarbonimidoyl]-4-methylphenyl]-5-(piperidin-1-ylmethyl)benzamide?
The InChIKey is XPJDIOJLKALUHU-JGRMKTMXSA-N. The full InChI is InChI=1S/C32H44N4O2/c1-8-33-30(37)23(3)20-34-24(4)29-19-28(13-12-22(29)2)35-31(38)26-16-25(17-27(18-26)32(5,6)7)21-36-14-10-9-11-15-36/h12-13,16-19H,3,8-11,14-15,20-21H2,1-2,4-7H3,(H,33,37)(H,35,38)/b34-24+.
What are the key properties of 3-tert-butyl-N-[3-[N-[2-(ethylcarbamoyl)prop-2-enyl]-C-methylcarbonimidoyl]-4-methylphenyl]-5-(piperidin-1-ylmethyl)benzamide?
3-tert-butyl-N-[3-[N-[2-(ethylcarbamoyl)prop-2-enyl]-C-methylcarbonimidoyl]-4-methylphenyl]-5-(piperidin-1-ylmethyl)benzamide has a molecular weight of 516.73 g/mol, XLogP of 6.03, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[3-[N-[2-(ethylcarbamoyl)prop-2-enyl]-C-methylcarbonimidoyl]-4-methylphenyl]-5-(piperidin-1-ylmethyl)benzamide is sourced from PubChem (CID 143497746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).