2-chloro-N-[3-methyl-1-[(6-methyl-2,3-dihydro-1H-inden-1-yl)amino]-1-oxobutan-2-yl]-5-nitrobenzamide

C22H24ClN3O4 — CID 167743703

IUPAC2-chloro-N-[3-methyl-1-[(6-methyl-2,3-dihydro-1H-inden-1-yl)amino]-1-oxobutan-2-yl]-5-nitrobenzamide
SMILESCc1ccc2c(c1)C(NC(=O)C(NC(=O)c1cc([N+](=O)[O-])ccc1Cl)C(C)C)CC2
InChIInChI=1S/C22H24ClN3O4/c1-12(2)20(25-21(27)17-11-15(26(29)30)7-8-18(17)23)22(28)24-19-9-6-14-5-4-13(3)10-16(14)19/h4-5,7-8,10-12,19-20H,6,9H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyZDIBNPUWWDZCNY-UHFFFAOYSA-N
MW429.90 g/mol
LogP4.11
Rot. Bonds6

About 2-chloro-N-[3-methyl-1-[(6-methyl-2,3-dihydro-1H-inden-1-yl)amino]-1-oxobutan-2-yl]-5-nitrobenzamide

2-chloro-N-[3-methyl-1-[(6-methyl-2,3-dihydro-1H-inden-1-yl)amino]-1-oxobutan-2-yl]-5-nitrobenzamide (PubChem CID 167743703) has the molecular formula C22H24ClN3O4 and a molecular weight of 429.90 g/mol. Its IUPAC name is 2-chloro-N-[3-methyl-1-[(6-methyl-2,3-dihydro-1H-inden-1-yl)amino]-1-oxobutan-2-yl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[3-methyl-1-[(6-methyl-2,3-dihydro-1H-inden-1-yl)amino]-1-oxobutan-2-yl]-5-nitrobenzamide
PubChem CID167743703
Molecular FormulaC22H24ClN3O4
Molecular Weight429.90 g/mol
Exact Mass429.15
IUPAC Name2-chloro-N-[3-methyl-1-[(6-methyl-2,3-dihydro-1H-inden-1-yl)amino]-1-oxobutan-2-yl]-5-nitrobenzamide
SMILESCc1ccc2c(c1)C(NC(=O)C(NC(=O)c1cc([N+](=O)[O-])ccc1Cl)C(C)C)CC2
InChIInChI=1S/C22H24ClN3O4/c1-12(2)20(25-21(27)17-11-15(26(29)30)7-8-18(17)23)22(28)24-19-9-6-14-5-4-13(3)10-16(14)19/h4-5,7-8,10-12,19-20H,6,9H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyZDIBNPUWWDZCNY-UHFFFAOYSA-N
XLogP4.11
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(2S)-1-(cycloheptylamino)-3-methyl-1-oxobutan-2-yl]-5-nitrobenzamide
CID 2549179
2-chloro-N-[(2R)-3-methylbutan-2-yl]-5-nitrobenzamide
CID 28826019
4-chloro-N-[(2S)-1-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51927346
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-chloro-5-nitrobenzoate
CID 7486625
2-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(1R)-1-[(2S)-oxolan-2-yl]ethyl]amino]butan-2-yl]-4-nitrobenzamide
CID 30902267
3-methyl-2-[(6-methyl-2,3-dihydro-1H-inden-1-yl)amino]butanamide
CID 114176206
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-chloro-5-nitrobenzamide
CID 98258780
(2S)-2-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 119238125
N-[(2R)-butan-2-yl]-2-chloro-5-nitrobenzamide
CID 40537964
2-chloro-N-(1-hydroxypropan-2-yl)-5-nitrobenzamide
CID 43419368
2-chloro-N-[4-(methylamino)cyclohexyl]-5-nitrobenzamide
CID 79117755
2-chloro-N-[(2S)-3-methyl-1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]-4-nitrobenzamide
CID 55944699

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-methyl-1-[(6-methyl-2,3-dihydro-1H-inden-1-yl)amino]-1-oxobutan-2-yl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[3-methyl-1-[(6-methyl-2,3-dihydro-1H-inden-1-yl)amino]-1-oxobutan-2-yl]-5-nitrobenzamide (CID 167743703) is 2-chloro-N-[3-methyl-1-[(6-methyl-2,3-dihydro-1H-inden-1-yl)amino]-1-oxobutan-2-yl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[3-methyl-1-[(6-methyl-2,3-dihydro-1H-inden-1-yl)amino]-1-oxobutan-2-yl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[3-methyl-1-[(6-methyl-2,3-dihydro-1H-inden-1-yl)amino]-1-oxobutan-2-yl]-5-nitrobenzamide is Cc1ccc2c(c1)C(NC(=O)C(NC(=O)c1cc([N+](=O)[O-])ccc1Cl)C(C)C)CC2.
What is the InChIKey of 2-chloro-N-[3-methyl-1-[(6-methyl-2,3-dihydro-1H-inden-1-yl)amino]-1-oxobutan-2-yl]-5-nitrobenzamide?
The InChIKey is ZDIBNPUWWDZCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O4/c1-12(2)20(25-21(27)17-11-15(26(29)30)7-8-18(17)23)22(28)24-19-9-6-14-5-4-13(3)10-16(14)19/h4-5,7-8,10-12,19-20H,6,9H2,1-3H3,(H,24,28)(H,25,27).
What are the key properties of 2-chloro-N-[3-methyl-1-[(6-methyl-2,3-dihydro-1H-inden-1-yl)amino]-1-oxobutan-2-yl]-5-nitrobenzamide?
2-chloro-N-[3-methyl-1-[(6-methyl-2,3-dihydro-1H-inden-1-yl)amino]-1-oxobutan-2-yl]-5-nitrobenzamide has a molecular weight of 429.90 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-methyl-1-[(6-methyl-2,3-dihydro-1H-inden-1-yl)amino]-1-oxobutan-2-yl]-5-nitrobenzamide is sourced from PubChem (CID 167743703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).