3-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-4-propan-2-yloxybenzoic acid

C20H21N3O6 — CID 119196636

IUPAC3-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-4-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1ccc(C(=O)O)cc1NC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O6/c1-11(2)29-18-8-4-13(20(25)26)9-16(18)22-19(24)12-3-7-15(21-14-5-6-14)17(10-12)23(27)28/h3-4,7-11,14,21H,5-6H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyHXWPWDZZWOAOGJ-UHFFFAOYSA-N
MW399.40 g/mol
LogP3.91
Rot. Bonds8

About 3-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-4-propan-2-yloxybenzoic acid

3-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-4-propan-2-yloxybenzoic acid (PubChem CID 119196636) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is 3-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-4-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name3-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-4-propan-2-yloxybenzoic acid
PubChem CID119196636
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name3-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-4-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1ccc(C(=O)O)cc1NC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O6/c1-11(2)29-18-8-4-13(20(25)26)9-16(18)22-19(24)12-3-7-15(21-14-5-6-14)17(10-12)23(27)28/h3-4,7-11,14,21H,5-6H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyHXWPWDZZWOAOGJ-UHFFFAOYSA-N
XLogP3.91
TPSA130.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(cyclopropylamino)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-nitrobenzamide
CID 55653893
(2R)-2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-methylbutanoic acid
CID 119368655
4-(cyclopropylamino)-3-nitro-N-(3-propan-2-ylphenyl)benzamide
CID 9151199
3-[4-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]phenyl]-2-methylpropanoic acid
CID 120541436
4-(cyclopropylamino)-N-(4-fluorophenyl)-3-nitrobenzamide
CID 7892893
4-[(4-ethylcyclohexyl)amino]-3-nitrobenzoic acid
CID 63537170
4-(cyclopropylamino)-3-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 8961424
4-(cyclopropylamino)-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide
CID 7923542
4-(cyclopropylamino)-N-(2,5-dichlorophenyl)-3-nitrobenzamide
CID 55335047
N-cyclopropyl-4-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]-3-nitrobenzamide
CID 34000828
4-(cyclopropylamino)-N-(3-fluoro-4-methylphenyl)-3-nitrobenzamide
CID 9147384
3-nitro-4-(piperidin-4-ylamino)benzoic acid
CID 22120364

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-4-propan-2-yloxybenzoic acid?
The IUPAC name of 3-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-4-propan-2-yloxybenzoic acid (CID 119196636) is 3-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-4-propan-2-yloxybenzoic acid.
What is the SMILES notation for 3-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-4-propan-2-yloxybenzoic acid?
The canonical SMILES for 3-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-4-propan-2-yloxybenzoic acid is CC(C)Oc1ccc(C(=O)O)cc1NC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-4-propan-2-yloxybenzoic acid?
The InChIKey is HXWPWDZZWOAOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-11(2)29-18-8-4-13(20(25)26)9-16(18)22-19(24)12-3-7-15(21-14-5-6-14)17(10-12)23(27)28/h3-4,7-11,14,21H,5-6H2,1-2H3,(H,22,24)(H,25,26).
What are the key properties of 3-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-4-propan-2-yloxybenzoic acid?
3-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-4-propan-2-yloxybenzoic acid has a molecular weight of 399.40 g/mol, XLogP of 3.91, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-4-propan-2-yloxybenzoic acid is sourced from PubChem (CID 119196636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).