4-(dimethylamino)-3-nitro-N-[(2R,4S)-2-pentan-3-yloxan-4-yl]benzamide

C19H29N3O4 — CID 97259816

IUPAC4-(dimethylamino)-3-nitro-N-[(2R,4S)-2-pentan-3-yloxan-4-yl]benzamide
SMILESCCC(CC)[C@H]1C[C@@H](NC(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)CCO1
InChIInChI=1S/C19H29N3O4/c1-5-13(6-2)18-12-15(9-10-26-18)20-19(23)14-7-8-16(21(3)4)17(11-14)22(24)25/h7-8,11,13,15,18H,5-6,9-10,12H2,1-4H3,(H,20,23)/t15-,18+/m0/s1
InChIKeyYZSPHENIIODSRC-MAUKXSAKSA-N
MW363.46 g/mol
LogP3.37
Rot. Bonds7

About 4-(dimethylamino)-3-nitro-N-[(2R,4S)-2-pentan-3-yloxan-4-yl]benzamide

4-(dimethylamino)-3-nitro-N-[(2R,4S)-2-pentan-3-yloxan-4-yl]benzamide (PubChem CID 97259816) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is 4-(dimethylamino)-3-nitro-N-[(2R,4S)-2-pentan-3-yloxan-4-yl]benzamide.

Molecular Properties

Compound Name4-(dimethylamino)-3-nitro-N-[(2R,4S)-2-pentan-3-yloxan-4-yl]benzamide
PubChem CID97259816
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Name4-(dimethylamino)-3-nitro-N-[(2R,4S)-2-pentan-3-yloxan-4-yl]benzamide
SMILESCCC(CC)[C@H]1C[C@@H](NC(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)CCO1
InChIInChI=1S/C19H29N3O4/c1-5-13(6-2)18-12-15(9-10-26-18)20-19(23)14-7-8-16(21(3)4)17(11-14)22(24)25/h7-8,11,13,15,18H,5-6,9-10,12H2,1-4H3,(H,20,23)/t15-,18+/m0/s1
InChIKeyYZSPHENIIODSRC-MAUKXSAKSA-N
XLogP3.37
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.37
H-Bond Donors ≤ 51
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

5-bromo-3-nitro-N-[(2S,4R)-2-pentan-3-yloxan-4-yl]thiophene-2-carboxamide
CID 100674633
N-[(2R,4S)-2-pentan-3-yloxan-4-yl]pyridine-4-carboxamide
CID 99781873
N-[(2S,4S)-2-cyclopropyloxan-4-yl]-4-hydroxy-3-nitrobenzamide
CID 99703380
4-(methylamino)-N-(2-methyloxan-4-yl)-3-nitrobenzamide
CID 103888209
3-[4-(cyclopropylcarbamoyl)-N-methyl-2-nitroanilino]propanoic acid
CID 122059583
N-butyl-4-(dimethylamino)-3-nitrobenzamide
CID 34230456
6-methyl-5-nitro-N-(2-pentan-3-yloxan-4-yl)pyridin-2-amine
CID 133440404
4-(dimethylamino)-N-(2-methoxyethyl)-3-nitrobenzamide
CID 27659209
4-(dimethylamino)-N-(3-ethyl-2-morpholin-4-ylpentyl)-3-nitrobenzamide
CID 46407135
4-[[(2-pentan-3-yloxan-4-yl)carbamoylamino]methyl]benzoic acid
CID 122009360
4-amino-3-nitro-N-(2-phenyloxan-4-yl)benzamide
CID 154862046
4-amino-N-(3-methylcyclopentyl)-3-nitrobenzamide
CID 114540566

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-3-nitro-N-[(2R,4S)-2-pentan-3-yloxan-4-yl]benzamide?
The IUPAC name of 4-(dimethylamino)-3-nitro-N-[(2R,4S)-2-pentan-3-yloxan-4-yl]benzamide (CID 97259816) is 4-(dimethylamino)-3-nitro-N-[(2R,4S)-2-pentan-3-yloxan-4-yl]benzamide.
What is the SMILES notation for 4-(dimethylamino)-3-nitro-N-[(2R,4S)-2-pentan-3-yloxan-4-yl]benzamide?
The canonical SMILES for 4-(dimethylamino)-3-nitro-N-[(2R,4S)-2-pentan-3-yloxan-4-yl]benzamide is CCC(CC)[C@H]1C[C@@H](NC(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)CCO1.
What is the InChIKey of 4-(dimethylamino)-3-nitro-N-[(2R,4S)-2-pentan-3-yloxan-4-yl]benzamide?
The InChIKey is YZSPHENIIODSRC-MAUKXSAKSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-5-13(6-2)18-12-15(9-10-26-18)20-19(23)14-7-8-16(21(3)4)17(11-14)22(24)25/h7-8,11,13,15,18H,5-6,9-10,12H2,1-4H3,(H,20,23)/t15-,18+/m0/s1.
What are the key properties of 4-(dimethylamino)-3-nitro-N-[(2R,4S)-2-pentan-3-yloxan-4-yl]benzamide?
4-(dimethylamino)-3-nitro-N-[(2R,4S)-2-pentan-3-yloxan-4-yl]benzamide has a molecular weight of 363.46 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-3-nitro-N-[(2R,4S)-2-pentan-3-yloxan-4-yl]benzamide is sourced from PubChem (CID 97259816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).