4-[(4-acetylpiperazin-1-yl)methyl]-N-(2-aminocyclohexyl)-3-[(4-tert-butylbenzoyl)amino]benzamide

C31H43N5O3 — CID 23798099

IUPAC4-[(4-acetylpiperazin-1-yl)methyl]-N-(2-aminocyclohexyl)-3-[(4-tert-butylbenzoyl)amino]benzamide
SMILESCC(=O)N1CCN(Cc2ccc(C(=O)NC3CCCCC3N)cc2NC(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C31H43N5O3/c1-21(37)36-17-15-35(16-18-36)20-24-10-9-23(30(39)33-27-8-6-5-7-26(27)32)19-28(24)34-29(38)22-11-13-25(14-12-22)31(2,3)4/h9-14,19,26-27H,5-8,15-18,20,32H2,1-4H3,(H,33,39)(H,34,38)
InChIKeyUTGFFDOIDRPGJO-UHFFFAOYSA-N
MW533.72 g/mol
LogP3.90
Rot. Bonds6

About 4-[(4-acetylpiperazin-1-yl)methyl]-N-(2-aminocyclohexyl)-3-[(4-tert-butylbenzoyl)amino]benzamide

4-[(4-acetylpiperazin-1-yl)methyl]-N-(2-aminocyclohexyl)-3-[(4-tert-butylbenzoyl)amino]benzamide (PubChem CID 23798099) has the molecular formula C31H43N5O3 and a molecular weight of 533.72 g/mol. Its IUPAC name is 4-[(4-acetylpiperazin-1-yl)methyl]-N-(2-aminocyclohexyl)-3-[(4-tert-butylbenzoyl)amino]benzamide.

Molecular Properties

Compound Name4-[(4-acetylpiperazin-1-yl)methyl]-N-(2-aminocyclohexyl)-3-[(4-tert-butylbenzoyl)amino]benzamide
PubChem CID23798099
Molecular FormulaC31H43N5O3
Molecular Weight533.72 g/mol
Exact Mass533.34
IUPAC Name4-[(4-acetylpiperazin-1-yl)methyl]-N-(2-aminocyclohexyl)-3-[(4-tert-butylbenzoyl)amino]benzamide
SMILESCC(=O)N1CCN(Cc2ccc(C(=O)NC3CCCCC3N)cc2NC(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C31H43N5O3/c1-21(37)36-17-15-35(16-18-36)20-24-10-9-23(30(39)33-27-8-6-5-7-26(27)32)19-28(24)34-29(38)22-11-13-25(14-12-22)31(2,3)4/h9-14,19,26-27H,5-8,15-18,20,32H2,1-4H3,(H,33,39)(H,34,38)
InChIKeyUTGFFDOIDRPGJO-UHFFFAOYSA-N
XLogP3.90
TPSA107.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.72
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[(4-acetylpiperazin-1-yl)methyl]-N-(2-aminocyclohexyl)-3-[(4-tert-butylbenzoyl)amino]benzamide with MolForge

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Related Compounds

N-(2-aminocyclohexyl)-1-(4-tert-butylbenzoyl)-3-oxo-2,4-dihydroquinoxaline-6-carboxamide
CID 23849249
4-tert-butyl-N-[(1R,2S)-2-[(4-tert-butylbenzoyl)amino]cyclohexyl]benzamide
CID 7311333
N-(2-aminocyclohexyl)-4-methylbenzamide
CID 61037352
N-(2-aminocyclohexyl)-4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]benzamide
CID 69440556
N-[5-[(2-aminocyclohexyl)carbamoyl]-2-[[methyl(2-phenylethyl)amino]methyl]phenyl]thiophene-2-carboxamide
CID 23854086
N-[(1S,2R)-2-aminocyclohexyl]benzamide
CID 15151854
N-[(1S,2S)-2-aminocyclohexyl]benzamide
CID 15151853
N-(2-aminocyclohexyl)-4-(dimethylamino)benzamide
CID 61037234
N-(2-aminocycloheptyl)-4-hydroxy-3-methylbenzamide
CID 107672030
N-(2-aminocyclohexyl)-3-fluoro-4-methylbenzamide
CID 61038354
N-(2-aminocycloheptyl)-4-chlorobenzamide
CID 63258248
N-(2-aminocyclohexyl)-4-(2-oxopyrrolidin-1-yl)benzamide
CID 69439081

Frequently Asked Questions

What is the IUPAC name of 4-[(4-acetylpiperazin-1-yl)methyl]-N-(2-aminocyclohexyl)-3-[(4-tert-butylbenzoyl)amino]benzamide?
The IUPAC name of 4-[(4-acetylpiperazin-1-yl)methyl]-N-(2-aminocyclohexyl)-3-[(4-tert-butylbenzoyl)amino]benzamide (CID 23798099) is 4-[(4-acetylpiperazin-1-yl)methyl]-N-(2-aminocyclohexyl)-3-[(4-tert-butylbenzoyl)amino]benzamide.
What is the SMILES notation for 4-[(4-acetylpiperazin-1-yl)methyl]-N-(2-aminocyclohexyl)-3-[(4-tert-butylbenzoyl)amino]benzamide?
The canonical SMILES for 4-[(4-acetylpiperazin-1-yl)methyl]-N-(2-aminocyclohexyl)-3-[(4-tert-butylbenzoyl)amino]benzamide is CC(=O)N1CCN(Cc2ccc(C(=O)NC3CCCCC3N)cc2NC(=O)c2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of 4-[(4-acetylpiperazin-1-yl)methyl]-N-(2-aminocyclohexyl)-3-[(4-tert-butylbenzoyl)amino]benzamide?
The InChIKey is UTGFFDOIDRPGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N5O3/c1-21(37)36-17-15-35(16-18-36)20-24-10-9-23(30(39)33-27-8-6-5-7-26(27)32)19-28(24)34-29(38)22-11-13-25(14-12-22)31(2,3)4/h9-14,19,26-27H,5-8,15-18,20,32H2,1-4H3,(H,33,39)(H,34,38).
What are the key properties of 4-[(4-acetylpiperazin-1-yl)methyl]-N-(2-aminocyclohexyl)-3-[(4-tert-butylbenzoyl)amino]benzamide?
4-[(4-acetylpiperazin-1-yl)methyl]-N-(2-aminocyclohexyl)-3-[(4-tert-butylbenzoyl)amino]benzamide has a molecular weight of 533.72 g/mol, XLogP of 3.90, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-acetylpiperazin-1-yl)methyl]-N-(2-aminocyclohexyl)-3-[(4-tert-butylbenzoyl)amino]benzamide is sourced from PubChem (CID 23798099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).