2-amino-N-[(4-cyclopropylmorpholin-2-yl)methyl]-5-methyl-3-nitrobenzamide

C16H22N4O4 — CID 102557689

IUPAC2-amino-N-[(4-cyclopropylmorpholin-2-yl)methyl]-5-methyl-3-nitrobenzamide
SMILESCc1cc(C(=O)NCC2CN(C3CC3)CCO2)c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C16H22N4O4/c1-10-6-13(15(17)14(7-10)20(22)23)16(21)18-8-12-9-19(4-5-24-12)11-2-3-11/h6-7,11-12H,2-5,8-9,17H2,1H3,(H,18,21)
InChIKeyBSXLEYCOWZXXHC-UHFFFAOYSA-N
MW334.38 g/mol
LogP1.08
Rot. Bonds5

About 2-amino-N-[(4-cyclopropylmorpholin-2-yl)methyl]-5-methyl-3-nitrobenzamide

2-amino-N-[(4-cyclopropylmorpholin-2-yl)methyl]-5-methyl-3-nitrobenzamide (PubChem CID 102557689) has the molecular formula C16H22N4O4 and a molecular weight of 334.38 g/mol. Its IUPAC name is 2-amino-N-[(4-cyclopropylmorpholin-2-yl)methyl]-5-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name2-amino-N-[(4-cyclopropylmorpholin-2-yl)methyl]-5-methyl-3-nitrobenzamide
PubChem CID102557689
Molecular FormulaC16H22N4O4
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC Name2-amino-N-[(4-cyclopropylmorpholin-2-yl)methyl]-5-methyl-3-nitrobenzamide
SMILESCc1cc(C(=O)NCC2CN(C3CC3)CCO2)c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C16H22N4O4/c1-10-6-13(15(17)14(7-10)20(22)23)16(21)18-8-12-9-19(4-5-24-12)11-2-3-11/h6-7,11-12H,2-5,8-9,17H2,1H3,(H,18,21)
InChIKeyBSXLEYCOWZXXHC-UHFFFAOYSA-N
XLogP1.08
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 51.08
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

N-[(4-cyclopropylmorpholin-2-yl)methyl]-2-nitroaniline
CID 67501196
[3-[(4-cyclopropylmorpholin-2-yl)methylamino]-4-nitrophenyl]methanol
CID 133437647
2-hydroxy-N-[(4-methylmorpholin-2-yl)methyl]-3-nitrobenzamide
CID 103800166
4-[[(4-cyclopropylmorpholin-2-yl)methylamino]methyl]-2-methoxy-5-nitrophenol
CID 119124659
2-amino-N-[2-hydroxy-2-(2-methylphenyl)ethyl]-5-methyl-3-nitrobenzamide
CID 111119934
2-amino-5-methyl-3-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119536275
methyl 5-[[(2S)-4-cyclopropylmorpholin-2-yl]methylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 95337548
(2-amino-5-methyl-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 111778742
(2-amino-5-methyl-3-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 119491320
2-amino-N-[2-(2-hydroxyethyl)-4-methylpentyl]-5-methyl-3-nitrobenzamide
CID 111662414
(2-amino-5-methyl-3-nitrophenyl)-[(3S)-3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methanone
CID 129398386
3-(4-bromophenyl)-N-[(4-cyclopropylmorpholin-2-yl)methyl]-1H-pyrazole-5-carboxamide
CID 86953679

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(4-cyclopropylmorpholin-2-yl)methyl]-5-methyl-3-nitrobenzamide?
The IUPAC name of 2-amino-N-[(4-cyclopropylmorpholin-2-yl)methyl]-5-methyl-3-nitrobenzamide (CID 102557689) is 2-amino-N-[(4-cyclopropylmorpholin-2-yl)methyl]-5-methyl-3-nitrobenzamide.
What is the SMILES notation for 2-amino-N-[(4-cyclopropylmorpholin-2-yl)methyl]-5-methyl-3-nitrobenzamide?
The canonical SMILES for 2-amino-N-[(4-cyclopropylmorpholin-2-yl)methyl]-5-methyl-3-nitrobenzamide is Cc1cc(C(=O)NCC2CN(C3CC3)CCO2)c(N)c([N+](=O)[O-])c1.
What is the InChIKey of 2-amino-N-[(4-cyclopropylmorpholin-2-yl)methyl]-5-methyl-3-nitrobenzamide?
The InChIKey is BSXLEYCOWZXXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4/c1-10-6-13(15(17)14(7-10)20(22)23)16(21)18-8-12-9-19(4-5-24-12)11-2-3-11/h6-7,11-12H,2-5,8-9,17H2,1H3,(H,18,21).
What are the key properties of 2-amino-N-[(4-cyclopropylmorpholin-2-yl)methyl]-5-methyl-3-nitrobenzamide?
2-amino-N-[(4-cyclopropylmorpholin-2-yl)methyl]-5-methyl-3-nitrobenzamide has a molecular weight of 334.38 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(4-cyclopropylmorpholin-2-yl)methyl]-5-methyl-3-nitrobenzamide is sourced from PubChem (CID 102557689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).