4-amino-N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]-3-nitrobenzamide

C19H21N3O5 — CID 60574876

IUPAC4-amino-N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]-3-nitrobenzamide
SMILESCc1ccc(NC(=O)c2ccc(N)c([N+](=O)[O-])c2)c(OCC2CCCO2)c1
InChIInChI=1S/C19H21N3O5/c1-12-4-7-16(18(9-12)27-11-14-3-2-8-26-14)21-19(23)13-5-6-15(20)17(10-13)22(24)25/h4-7,9-10,14H,2-3,8,11,20H2,1H3,(H,21,23)
InChIKeyIRXAHTVABIGPOD-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.30
Rot. Bonds6

About 4-amino-N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]-3-nitrobenzamide

4-amino-N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]-3-nitrobenzamide (PubChem CID 60574876) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is 4-amino-N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-amino-N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]-3-nitrobenzamide
PubChem CID60574876
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name4-amino-N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]-3-nitrobenzamide
SMILESCc1ccc(NC(=O)c2ccc(N)c([N+](=O)[O-])c2)c(OCC2CCCO2)c1
InChIInChI=1S/C19H21N3O5/c1-12-4-7-16(18(9-12)27-11-14-3-2-8-26-14)21-19(23)13-5-6-15(20)17(10-13)22(24)25/h4-7,9-10,14H,2-3,8,11,20H2,1H3,(H,21,23)
InChIKeyIRXAHTVABIGPOD-UHFFFAOYSA-N
XLogP3.30
TPSA116.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 119300251
N-[4-methyl-2-[[(2R)-oxolan-2-yl]methoxy]phenyl]-5-nitrofuran-2-carboxamide
CID 94646470
N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]-4-methylsulfonylbenzamide
CID 166192418
6-methyl-N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]pyridine-3-carboxamide
CID 60574803
4-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]pyridine-2-carboxylic acid
CID 119182039
oxolan-2-ylmethyl 4-amino-3-nitrobenzoate
CID 42915193
3-methyl-N-[4-methyl-2-[[(2R)-oxolan-2-yl]methoxy]phenyl]butanamide
CID 94621924
5-[[4-methyl-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamoyl]furan-2-carboxylic acid
CID 129466833
4-methyl-N-[2-[[(2S)-oxolan-2-yl]methoxy]phenyl]benzamide
CID 41386200
1-methyl-3-[4-methyl-2-[[(2R)-oxolan-2-yl]methoxy]phenyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 95259007
7-amino-N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]heptanamide
CID 119743232
2-ethyl-5-[[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]carbamoyl]furan-3-carboxylic acid
CID 120821321

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]-3-nitrobenzamide?
The IUPAC name of 4-amino-N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]-3-nitrobenzamide (CID 60574876) is 4-amino-N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-amino-N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-amino-N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]-3-nitrobenzamide is Cc1ccc(NC(=O)c2ccc(N)c([N+](=O)[O-])c2)c(OCC2CCCO2)c1.
What is the InChIKey of 4-amino-N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]-3-nitrobenzamide?
The InChIKey is IRXAHTVABIGPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-12-4-7-16(18(9-12)27-11-14-3-2-8-26-14)21-19(23)13-5-6-15(20)17(10-13)22(24)25/h4-7,9-10,14H,2-3,8,11,20H2,1H3,(H,21,23).
What are the key properties of 4-amino-N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]-3-nitrobenzamide?
4-amino-N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]-3-nitrobenzamide has a molecular weight of 371.39 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 60574876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).