N-(3-hydroxypropyl)-4-methoxy-3-nitro-N-propan-2-ylbenzamide

C14H20N2O5 — CID 61039539

IUPACN-(3-hydroxypropyl)-4-methoxy-3-nitro-N-propan-2-ylbenzamide
SMILESCOc1ccc(C(=O)N(CCCO)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O5/c1-10(2)15(7-4-8-17)14(18)11-5-6-13(21-3)12(9-11)16(19)20/h5-6,9-10,17H,4,7-8H2,1-3H3
InChIKeyFNLBCDDUXHTWBW-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.84
Rot. Bonds7

About N-(3-hydroxypropyl)-4-methoxy-3-nitro-N-propan-2-ylbenzamide

N-(3-hydroxypropyl)-4-methoxy-3-nitro-N-propan-2-ylbenzamide (PubChem CID 61039539) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is N-(3-hydroxypropyl)-4-methoxy-3-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-(3-hydroxypropyl)-4-methoxy-3-nitro-N-propan-2-ylbenzamide
PubChem CID61039539
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC NameN-(3-hydroxypropyl)-4-methoxy-3-nitro-N-propan-2-ylbenzamide
SMILESCOc1ccc(C(=O)N(CCCO)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O5/c1-10(2)15(7-4-8-17)14(18)11-5-6-13(21-3)12(9-11)16(19)20/h5-6,9-10,17H,4,7-8H2,1-3H3
InChIKeyFNLBCDDUXHTWBW-UHFFFAOYSA-N
XLogP1.84
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.84
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

N-(3-aminopropyl)-4-methoxy-N-methyl-3-nitrobenzamide
CID 81483289
N-(2-hydroxyethyl)-3-methyl-4-nitro-N-propan-2-ylbenzamide
CID 43573129
4-bromo-N-(3-hydroxypropyl)-3,5-dimethoxy-N-propan-2-ylbenzamide
CID 61039164
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
N-(2,2-dimethoxyethyl)-4-methoxy-N-methyl-3-nitrobenzamide
CID 3347194
N-(4-hydroxy-2-methylbutyl)-4-methoxy-3-nitrobenzamide
CID 66107117
4-methoxy-3-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylbenzamide
CID 2213713
4-methoxy-3-nitro-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-N-propan-2-ylbenzamide
CID 26071614
4-ethoxy-N-(2-hydroxyethyl)-3-methoxy-N-propan-2-ylbenzamide
CID 43573393
2-amino-1-(4-methoxy-3-nitrophenyl)ethanone
CID 7176072
N-[(2R)-2-hydroxypropyl]-4-methoxy-3-nitrobenzamide
CID 83031412
N-(2-aminoethyl)-3-hydroxy-4-methoxy-N-propan-2-ylbenzamide
CID 79726380

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxypropyl)-4-methoxy-3-nitro-N-propan-2-ylbenzamide?
The IUPAC name of N-(3-hydroxypropyl)-4-methoxy-3-nitro-N-propan-2-ylbenzamide (CID 61039539) is N-(3-hydroxypropyl)-4-methoxy-3-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for N-(3-hydroxypropyl)-4-methoxy-3-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for N-(3-hydroxypropyl)-4-methoxy-3-nitro-N-propan-2-ylbenzamide is COc1ccc(C(=O)N(CCCO)C(C)C)cc1[N+](=O)[O-].
What is the InChIKey of N-(3-hydroxypropyl)-4-methoxy-3-nitro-N-propan-2-ylbenzamide?
The InChIKey is FNLBCDDUXHTWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-10(2)15(7-4-8-17)14(18)11-5-6-13(21-3)12(9-11)16(19)20/h5-6,9-10,17H,4,7-8H2,1-3H3.
What are the key properties of N-(3-hydroxypropyl)-4-methoxy-3-nitro-N-propan-2-ylbenzamide?
N-(3-hydroxypropyl)-4-methoxy-3-nitro-N-propan-2-ylbenzamide has a molecular weight of 296.32 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxypropyl)-4-methoxy-3-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 61039539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).