3-[3-hydroxypropyl(propan-2-yl)amino]-N-(2-methoxy-4-nitrophenyl)propanamide

C16H25N3O5 — CID 146143616

IUPAC3-[3-hydroxypropyl(propan-2-yl)amino]-N-(2-methoxy-4-nitrophenyl)propanamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)CCN(CCCO)C(C)C
InChIInChI=1S/C16H25N3O5/c1-12(2)18(8-4-10-20)9-7-16(21)17-14-6-5-13(19(22)23)11-15(14)24-3/h5-6,11-12,20H,4,7-10H2,1-3H3,(H,17,21)
InChIKeyKWDBOCYXQYKWPF-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.02
Rot. Bonds10

About 3-[3-hydroxypropyl(propan-2-yl)amino]-N-(2-methoxy-4-nitrophenyl)propanamide

3-[3-hydroxypropyl(propan-2-yl)amino]-N-(2-methoxy-4-nitrophenyl)propanamide (PubChem CID 146143616) has the molecular formula C16H25N3O5 and a molecular weight of 339.39 g/mol. Its IUPAC name is 3-[3-hydroxypropyl(propan-2-yl)amino]-N-(2-methoxy-4-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-[3-hydroxypropyl(propan-2-yl)amino]-N-(2-methoxy-4-nitrophenyl)propanamide
PubChem CID146143616
Molecular FormulaC16H25N3O5
Molecular Weight339.39 g/mol
Exact Mass339.18
IUPAC Name3-[3-hydroxypropyl(propan-2-yl)amino]-N-(2-methoxy-4-nitrophenyl)propanamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)CCN(CCCO)C(C)C
InChIInChI=1S/C16H25N3O5/c1-12(2)18(8-4-10-20)9-7-16(21)17-14-6-5-13(19(22)23)11-15(14)24-3/h5-6,11-12,20H,4,7-10H2,1-3H3,(H,17,21)
InChIKeyKWDBOCYXQYKWPF-UHFFFAOYSA-N
XLogP2.02
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-[butyl(methyl)amino]-N-(2-methoxy-4-nitrophenyl)propanamide
CID 33403782
N-(2-methoxy-4-nitrophenyl)-3-(propan-2-ylamino)propanamide
CID 60716313
methyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate
CID 54781631
N-(2-methoxy-4-nitrophenyl)octadecanamide
CID 108745127
N-(2-methoxy-4-nitrophenyl)undecanamide
CID 4164516
7-amino-N-(2-methoxy-4-nitrophenyl)heptanamide
CID 43708535
3-ethoxy-N-(2-methoxy-4-nitrophenyl)propanamide
CID 2975776
N-(2-methoxy-4-nitrophenyl)-3-phenylsulfanylpropanamide
CID 2975221
N-(2-methoxy-4-nitrophenyl)-4-(2-methoxyphenoxy)butanamide
CID 2954646
2-[cyclopropyl(2-hydroxyethyl)amino]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 60510266
2-(ethylamino)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 60641116
3-[cyclopropyl(2-hydroxyethyl)amino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 60510599

Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxypropyl(propan-2-yl)amino]-N-(2-methoxy-4-nitrophenyl)propanamide?
The IUPAC name of 3-[3-hydroxypropyl(propan-2-yl)amino]-N-(2-methoxy-4-nitrophenyl)propanamide (CID 146143616) is 3-[3-hydroxypropyl(propan-2-yl)amino]-N-(2-methoxy-4-nitrophenyl)propanamide.
What is the SMILES notation for 3-[3-hydroxypropyl(propan-2-yl)amino]-N-(2-methoxy-4-nitrophenyl)propanamide?
The canonical SMILES for 3-[3-hydroxypropyl(propan-2-yl)amino]-N-(2-methoxy-4-nitrophenyl)propanamide is COc1cc([N+](=O)[O-])ccc1NC(=O)CCN(CCCO)C(C)C.
What is the InChIKey of 3-[3-hydroxypropyl(propan-2-yl)amino]-N-(2-methoxy-4-nitrophenyl)propanamide?
The InChIKey is KWDBOCYXQYKWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O5/c1-12(2)18(8-4-10-20)9-7-16(21)17-14-6-5-13(19(22)23)11-15(14)24-3/h5-6,11-12,20H,4,7-10H2,1-3H3,(H,17,21).
What are the key properties of 3-[3-hydroxypropyl(propan-2-yl)amino]-N-(2-methoxy-4-nitrophenyl)propanamide?
3-[3-hydroxypropyl(propan-2-yl)amino]-N-(2-methoxy-4-nitrophenyl)propanamide has a molecular weight of 339.39 g/mol, XLogP of 2.02, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-hydroxypropyl(propan-2-yl)amino]-N-(2-methoxy-4-nitrophenyl)propanamide is sourced from PubChem (CID 146143616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).