4,5-dimethoxy-N-[(2R)-6-methylheptan-2-yl]-2-nitrobenzamide

C17H26N2O5 — CID 7297448

IUPAC4,5-dimethoxy-N-[(2R)-6-methylheptan-2-yl]-2-nitrobenzamide
SMILESCOc1cc(C(=O)N[C@H](C)CCCC(C)C)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H26N2O5/c1-11(2)7-6-8-12(3)18-17(20)13-9-15(23-4)16(24-5)10-14(13)19(21)22/h9-12H,6-8H2,1-5H3,(H,18,20)/t12-/m1/s1
InChIKeyYGZVNSIYZCBNPG-GFCCVEGCSA-N
MW338.40 g/mol
LogP3.56
Rot. Bonds9

About 4,5-dimethoxy-N-[(2R)-6-methylheptan-2-yl]-2-nitrobenzamide

4,5-dimethoxy-N-[(2R)-6-methylheptan-2-yl]-2-nitrobenzamide (PubChem CID 7297448) has the molecular formula C17H26N2O5 and a molecular weight of 338.40 g/mol. Its IUPAC name is 4,5-dimethoxy-N-[(2R)-6-methylheptan-2-yl]-2-nitrobenzamide.

Molecular Properties

Compound Name4,5-dimethoxy-N-[(2R)-6-methylheptan-2-yl]-2-nitrobenzamide
PubChem CID7297448
Molecular FormulaC17H26N2O5
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC Name4,5-dimethoxy-N-[(2R)-6-methylheptan-2-yl]-2-nitrobenzamide
SMILESCOc1cc(C(=O)N[C@H](C)CCCC(C)C)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H26N2O5/c1-11(2)7-6-8-12(3)18-17(20)13-9-15(23-4)16(24-5)10-14(13)19(21)22/h9-12H,6-8H2,1-5H3,(H,18,20)/t12-/m1/s1
InChIKeyYGZVNSIYZCBNPG-GFCCVEGCSA-N
XLogP3.56
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 53.56
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

4-(difluoromethoxy)-5-methoxy-N-(5-methylhexan-2-yl)-2-nitrobenzamide
CID 46516267
4,5-dimethoxy-N-[2-(methylamino)propyl]-2-nitrobenzamide
CID 120833156
4,5-dimethoxy-2-nitro-N-octan-3-ylbenzamide
CID 110839097
4,5-dimethoxy-N-[3-(methylamino)propyl]-2-nitrobenzamide
CID 43808791
4-methoxy-5-methylsulfanyl-2-nitro-N-propan-2-ylbenzamide
CID 56824848
N-(3-aminobutyl)-4,5-dimethoxy-2-nitrobenzamide
CID 63253631
(2R)-2-[[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]amino]-4-methylpentanoic acid
CID 119364709
5-chloro-2-methoxy-N-[(2R)-6-methylheptan-2-yl]benzamide
CID 2287612
5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide
CID 46585062
4-ethoxy-5-methoxy-2-nitro-N-(1-phenylethyl)benzamide
CID 51217068
2-[2-(4,5-dimethoxy-2-nitrobenzoyl)hydrazinyl]-2-oxoacetamide
CID 3469130
4-methoxy-N-[2-(methylamino)propyl]-5-methylsulfanyl-2-nitrobenzamide;hydrochloride
CID 120830990

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-N-[(2R)-6-methylheptan-2-yl]-2-nitrobenzamide?
The IUPAC name of 4,5-dimethoxy-N-[(2R)-6-methylheptan-2-yl]-2-nitrobenzamide (CID 7297448) is 4,5-dimethoxy-N-[(2R)-6-methylheptan-2-yl]-2-nitrobenzamide.
What is the SMILES notation for 4,5-dimethoxy-N-[(2R)-6-methylheptan-2-yl]-2-nitrobenzamide?
The canonical SMILES for 4,5-dimethoxy-N-[(2R)-6-methylheptan-2-yl]-2-nitrobenzamide is COc1cc(C(=O)N[C@H](C)CCCC(C)C)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 4,5-dimethoxy-N-[(2R)-6-methylheptan-2-yl]-2-nitrobenzamide?
The InChIKey is YGZVNSIYZCBNPG-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H26N2O5/c1-11(2)7-6-8-12(3)18-17(20)13-9-15(23-4)16(24-5)10-14(13)19(21)22/h9-12H,6-8H2,1-5H3,(H,18,20)/t12-/m1/s1.
What are the key properties of 4,5-dimethoxy-N-[(2R)-6-methylheptan-2-yl]-2-nitrobenzamide?
4,5-dimethoxy-N-[(2R)-6-methylheptan-2-yl]-2-nitrobenzamide has a molecular weight of 338.40 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-N-[(2R)-6-methylheptan-2-yl]-2-nitrobenzamide is sourced from PubChem (CID 7297448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).