2-(dimethylamino)-N-ethyl-5-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide

C16H23N3O4 — CID 94806475

IUPAC2-(dimethylamino)-N-ethyl-5-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide
SMILESCCN(C[C@H]1CCOC1)C(=O)c1cc([N+](=O)[O-])ccc1N(C)C
InChIInChI=1S/C16H23N3O4/c1-4-18(10-12-7-8-23-11-12)16(20)14-9-13(19(21)22)5-6-15(14)17(2)3/h5-6,9,12H,4,7-8,10-11H2,1-3H3/t12-/m1/s1
InChIKeyHDJIHCBKHAMTOO-GFCCVEGCSA-N
MW321.38 g/mol
LogP2.16
Rot. Bonds6

About 2-(dimethylamino)-N-ethyl-5-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide

2-(dimethylamino)-N-ethyl-5-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide (PubChem CID 94806475) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-(dimethylamino)-N-ethyl-5-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-ethyl-5-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide
PubChem CID94806475
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name2-(dimethylamino)-N-ethyl-5-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide
SMILESCCN(C[C@H]1CCOC1)C(=O)c1cc([N+](=O)[O-])ccc1N(C)C
InChIInChI=1S/C16H23N3O4/c1-4-18(10-12-7-8-23-11-12)16(20)14-9-13(19(21)22)5-6-15(14)17(2)3/h5-6,9,12H,4,7-8,10-11H2,1-3H3/t12-/m1/s1
InChIKeyHDJIHCBKHAMTOO-GFCCVEGCSA-N
XLogP2.16
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-ethyl-6-nitro-2-oxo-N-[[(3R)-oxolan-3-yl]methyl]-1H-quinoline-4-carboxamide
CID 95619761
3-amino-4-(dimethylamino)-N-ethyl-N-(oxolan-3-ylmethyl)benzamide
CID 61114252
2-(dimethylamino)-5-nitro-N,N-dipropylbenzamide
CID 78798198
N-ethyl-4,5-dimethoxy-2-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide
CID 94799727
N-ethyl-4-(methylamino)-3-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide
CID 94797422
2-chloro-N-ethyl-3-nitro-N-(oxolan-3-ylmethyl)pyridine-4-carboxamide
CID 64868737
4-(dimethylamino)-N-ethyl-2-fluoro-N-[[(3S)-oxolan-3-yl]methyl]benzamide
CID 97239773
2-(dimethylamino)-N-(2-hydroxyethyl)-5-nitro-N-propylbenzamide
CID 110878707
N-ethyl-7-nitro-N-[[(3R)-oxolan-3-yl]methyl]-1H-indole-2-carboxamide
CID 94836383
2-[methyl(oxolan-3-yl)amino]-5-nitrobenzoic acid
CID 82740438
2-bromo-N-methyl-5-nitro-N-(oxan-4-ylmethyl)benzamide
CID 63712474
N-(cyclobutylmethyl)-N-ethyl-2-(methylamino)-5-nitrobenzamide
CID 107401291

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-ethyl-5-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide?
The IUPAC name of 2-(dimethylamino)-N-ethyl-5-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide (CID 94806475) is 2-(dimethylamino)-N-ethyl-5-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide.
What is the SMILES notation for 2-(dimethylamino)-N-ethyl-5-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide?
The canonical SMILES for 2-(dimethylamino)-N-ethyl-5-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide is CCN(C[C@H]1CCOC1)C(=O)c1cc([N+](=O)[O-])ccc1N(C)C.
What is the InChIKey of 2-(dimethylamino)-N-ethyl-5-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide?
The InChIKey is HDJIHCBKHAMTOO-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-4-18(10-12-7-8-23-11-12)16(20)14-9-13(19(21)22)5-6-15(14)17(2)3/h5-6,9,12H,4,7-8,10-11H2,1-3H3/t12-/m1/s1.
What are the key properties of 2-(dimethylamino)-N-ethyl-5-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide?
2-(dimethylamino)-N-ethyl-5-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide has a molecular weight of 321.38 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-ethyl-5-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide is sourced from PubChem (CID 94806475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).