N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

C28H30N4O4 — CID 23098632

IUPACN-[3-[(4-tert-butylbenzoyl)amino]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)c2)cc1
InChIInChI=1S/C28H30N4O4/c1-28(2,3)21-12-9-19(10-13-21)26(33)29-22-7-6-8-23(18-22)30-27(34)20-11-14-24(25(17-20)32(35)36)31-15-4-5-16-31/h6-14,17-18H,4-5,15-16H2,1-3H3,(H,29,33)(H,30,34)
InChIKeyDVTUQKGSZQCJPR-UHFFFAOYSA-N
MW486.57 g/mol
LogP6.00
Rot. Bonds6

About N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 23098632) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[3-[(4-tert-butylbenzoyl)amino]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID23098632
Molecular FormulaC28H30N4O4
Molecular Weight486.57 g/mol
Exact Mass486.23
IUPAC NameN-[3-[(4-tert-butylbenzoyl)amino]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)c2)cc1
InChIInChI=1S/C28H30N4O4/c1-28(2,3)21-12-9-19(10-13-21)26(33)29-22-7-6-8-23(18-22)30-27(34)20-11-14-24(25(17-20)32(35)36)31-15-4-5-16-31/h6-14,17-18H,4-5,15-16H2,1-3H3,(H,29,33)(H,30,34)
InChIKeyDVTUQKGSZQCJPR-UHFFFAOYSA-N
XLogP6.00
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-(azepan-1-yl)-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 2948444
N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510251
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 17274373
3-nitro-N-[4-(phenylcarbamoylamino)phenyl]-4-pyrrolidin-1-ylbenzamide
CID 55527532
N-(4-carbamoylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26253023
3-nitro-N-[3-(pyridin-2-ylcarbamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide
CID 60617220
N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide
CID 7406902
N-(2-methyl-3-nitrophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26796727
dimethyl 5-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzene-1,3-dicarboxylate
CID 2946986
N-(4-methoxy-3-nitrophenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 3979125
N-(3,5-dimethoxyphenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 7409582
3-nitro-4-piperidin-1-yl-N-[4-(propanoylamino)phenyl]benzamide
CID 3307696

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 23098632) is N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)c2)cc1.
What is the InChIKey of N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is DVTUQKGSZQCJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4/c1-28(2,3)21-12-9-19(10-13-21)26(33)29-22-7-6-8-23(18-22)30-27(34)20-11-14-24(25(17-20)32(35)36)31-15-4-5-16-31/h6-14,17-18H,4-5,15-16H2,1-3H3,(H,29,33)(H,30,34).
What are the key properties of N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 486.57 g/mol, XLogP of 6.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 23098632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).