N-[(2R)-2-(hydroxymethyl)-4-methylpentyl]-4-(2-methoxyethylamino)-3-nitrobenzamide

C17H27N3O5 — CID 100629080

IUPACN-[(2R)-2-(hydroxymethyl)-4-methylpentyl]-4-(2-methoxyethylamino)-3-nitrobenzamide
SMILESCOCCNc1ccc(C(=O)NC[C@H](CO)CC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H27N3O5/c1-12(2)8-13(11-21)10-19-17(22)14-4-5-15(18-6-7-25-3)16(9-14)20(23)24/h4-5,9,12-13,18,21H,6-8,10-11H2,1-3H3,(H,19,22)/t13-/m1/s1
InChIKeyOJQWMUHXRMPESM-CYBMUJFWSA-N
MW353.42 g/mol
LogP2.04
Rot. Bonds11

About N-[(2R)-2-(hydroxymethyl)-4-methylpentyl]-4-(2-methoxyethylamino)-3-nitrobenzamide

N-[(2R)-2-(hydroxymethyl)-4-methylpentyl]-4-(2-methoxyethylamino)-3-nitrobenzamide (PubChem CID 100629080) has the molecular formula C17H27N3O5 and a molecular weight of 353.42 g/mol. Its IUPAC name is N-[(2R)-2-(hydroxymethyl)-4-methylpentyl]-4-(2-methoxyethylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2R)-2-(hydroxymethyl)-4-methylpentyl]-4-(2-methoxyethylamino)-3-nitrobenzamide
PubChem CID100629080
Molecular FormulaC17H27N3O5
Molecular Weight353.42 g/mol
Exact Mass353.20
IUPAC NameN-[(2R)-2-(hydroxymethyl)-4-methylpentyl]-4-(2-methoxyethylamino)-3-nitrobenzamide
SMILESCOCCNc1ccc(C(=O)NC[C@H](CO)CC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H27N3O5/c1-12(2)8-13(11-21)10-19-17(22)14-4-5-15(18-6-7-25-3)16(9-14)20(23)24/h4-5,9,12-13,18,21H,6-8,10-11H2,1-3H3,(H,19,22)/t13-/m1/s1
InChIKeyOJQWMUHXRMPESM-CYBMUJFWSA-N
XLogP2.04
TPSA113.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[2-(hydroxymethyl)-4-methylpentyl]-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 119037026
4-(2-methoxyethylamino)-3-nitro-N-prop-2-ynylbenzamide
CID 18110138
4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
N-ethoxy-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 18169069
4-(2-methoxyethylamino)-3-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 24512537
N-(2-anilino-2-oxoethyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 55957393
N-[(4-acetamidophenyl)methyl]-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 24628947
4-(2-methoxyethylamino)-N'-[3-methoxy-4-(3-methylbutoxy)benzoyl]-3-nitrobenzohydrazide
CID 24515194
N-ethyl-4-(2-methylpropylamino)-3-nitrobenzamide
CID 82993350
methyl 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzoate
CID 177149291
4-(2-methoxyethylamino)-3-nitro-N-(3-propan-2-ylphenyl)benzamide
CID 42236853
4-(2-methoxyethylamino)-3-nitro-N-(1-thiophen-2-ylethyl)benzamide
CID 24515082

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(hydroxymethyl)-4-methylpentyl]-4-(2-methoxyethylamino)-3-nitrobenzamide?
The IUPAC name of N-[(2R)-2-(hydroxymethyl)-4-methylpentyl]-4-(2-methoxyethylamino)-3-nitrobenzamide (CID 100629080) is N-[(2R)-2-(hydroxymethyl)-4-methylpentyl]-4-(2-methoxyethylamino)-3-nitrobenzamide.
What is the SMILES notation for N-[(2R)-2-(hydroxymethyl)-4-methylpentyl]-4-(2-methoxyethylamino)-3-nitrobenzamide?
The canonical SMILES for N-[(2R)-2-(hydroxymethyl)-4-methylpentyl]-4-(2-methoxyethylamino)-3-nitrobenzamide is COCCNc1ccc(C(=O)NC[C@H](CO)CC(C)C)cc1[N+](=O)[O-].
What is the InChIKey of N-[(2R)-2-(hydroxymethyl)-4-methylpentyl]-4-(2-methoxyethylamino)-3-nitrobenzamide?
The InChIKey is OJQWMUHXRMPESM-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H27N3O5/c1-12(2)8-13(11-21)10-19-17(22)14-4-5-15(18-6-7-25-3)16(9-14)20(23)24/h4-5,9,12-13,18,21H,6-8,10-11H2,1-3H3,(H,19,22)/t13-/m1/s1.
What are the key properties of N-[(2R)-2-(hydroxymethyl)-4-methylpentyl]-4-(2-methoxyethylamino)-3-nitrobenzamide?
N-[(2R)-2-(hydroxymethyl)-4-methylpentyl]-4-(2-methoxyethylamino)-3-nitrobenzamide has a molecular weight of 353.42 g/mol, XLogP of 2.04, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(hydroxymethyl)-4-methylpentyl]-4-(2-methoxyethylamino)-3-nitrobenzamide is sourced from PubChem (CID 100629080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).