N-[2-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]amino]ethyl]-2-chlorobenzamide

C25H32ClN3O3 — CID 55659461

IUPACN-[2-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]amino]ethyl]-2-chlorobenzamide
SMILESCC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NCCNC(=O)c1ccccc1Cl
InChIInChI=1S/C25H32ClN3O3/c1-16(2)21(29-22(30)17-10-12-18(13-11-17)25(3,4)5)24(32)28-15-14-27-23(31)19-8-6-7-9-20(19)26/h6-13,16,21H,14-15H2,1-5H3,(H,27,31)(H,28,32)(H,29,30)
InChIKeyJQGMSQQZSXUUAQ-UHFFFAOYSA-N
MW458.00 g/mol
LogP3.94
Rot. Bonds8

About N-[2-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]amino]ethyl]-2-chlorobenzamide

N-[2-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]amino]ethyl]-2-chlorobenzamide (PubChem CID 55659461) has the molecular formula C25H32ClN3O3 and a molecular weight of 458.00 g/mol. Its IUPAC name is N-[2-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]amino]ethyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[2-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]amino]ethyl]-2-chlorobenzamide
PubChem CID55659461
Molecular FormulaC25H32ClN3O3
Molecular Weight458.00 g/mol
Exact Mass457.21
IUPAC NameN-[2-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]amino]ethyl]-2-chlorobenzamide
SMILESCC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NCCNC(=O)c1ccccc1Cl
InChIInChI=1S/C25H32ClN3O3/c1-16(2)21(29-22(30)17-10-12-18(13-11-17)25(3,4)5)24(32)28-15-14-27-23(31)19-8-6-7-9-20(19)26/h6-13,16,21H,14-15H2,1-5H3,(H,27,31)(H,28,32)(H,29,30)
InChIKeyJQGMSQQZSXUUAQ-UHFFFAOYSA-N
XLogP3.94
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.00
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N-[(2S)-1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 98001662
2-chloro-N-[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 47100101
2-chloro-N-[1-[2-(ethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride
CID 119506529
2-chloro-N-[3-methyl-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]butan-2-yl]benzamide
CID 55328923
N-[1-(2-benzamidoethylamino)-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide
CID 134046490
2-chloro-N-[3-methyl-1-(4-methylpentylamino)-1-oxobutan-2-yl]benzamide
CID 46447854
4-tert-butyl-N-[1-[2-(2-fluorobenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 5114378
tert-butyl N-[(2R)-3-[[(2R)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropyl]carbamate
CID 97012231
tert-butyl N-[(2R)-3-[[(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropyl]carbamate
CID 97012230
2-chloro-N-[1-(3,3-diphenylpropylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 4837433
2-chloro-N-[(2S)-3-methyl-1-oxo-1-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]butan-2-yl]benzamide
CID 9300131
3-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropanoic acid
CID 119237337

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]amino]ethyl]-2-chlorobenzamide?
The IUPAC name of N-[2-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]amino]ethyl]-2-chlorobenzamide (CID 55659461) is N-[2-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]amino]ethyl]-2-chlorobenzamide.
What is the SMILES notation for N-[2-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]amino]ethyl]-2-chlorobenzamide?
The canonical SMILES for N-[2-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]amino]ethyl]-2-chlorobenzamide is CC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NCCNC(=O)c1ccccc1Cl.
What is the InChIKey of N-[2-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]amino]ethyl]-2-chlorobenzamide?
The InChIKey is JQGMSQQZSXUUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O3/c1-16(2)21(29-22(30)17-10-12-18(13-11-17)25(3,4)5)24(32)28-15-14-27-23(31)19-8-6-7-9-20(19)26/h6-13,16,21H,14-15H2,1-5H3,(H,27,31)(H,28,32)(H,29,30).
What are the key properties of N-[2-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]amino]ethyl]-2-chlorobenzamide?
N-[2-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]amino]ethyl]-2-chlorobenzamide has a molecular weight of 458.00 g/mol, XLogP of 3.94, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoyl]amino]ethyl]-2-chlorobenzamide is sourced from PubChem (CID 55659461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).