2-(1,3-dihydroxypropan-2-ylamino)-N-[2-(3-methoxyphenyl)ethyl]-5-nitrobenzamide

C19H23N3O6 — CID 174437081

IUPAC2-(1,3-dihydroxypropan-2-ylamino)-N-[2-(3-methoxyphenyl)ethyl]-5-nitrobenzamide
SMILESCOc1cccc(CCNC(=O)c2cc([N+](=O)[O-])ccc2NC(CO)CO)c1
InChIInChI=1S/C19H23N3O6/c1-28-16-4-2-3-13(9-16)7-8-20-19(25)17-10-15(22(26)27)5-6-18(17)21-14(11-23)12-24/h2-6,9-10,14,21,23-24H,7-8,11-12H2,1H3,(H,20,25)
InChIKeyQETAXZXTICWJMM-UHFFFAOYSA-N
MW389.41 g/mol
LogP1.34
Rot. Bonds10

About 2-(1,3-dihydroxypropan-2-ylamino)-N-[2-(3-methoxyphenyl)ethyl]-5-nitrobenzamide

2-(1,3-dihydroxypropan-2-ylamino)-N-[2-(3-methoxyphenyl)ethyl]-5-nitrobenzamide (PubChem CID 174437081) has the molecular formula C19H23N3O6 and a molecular weight of 389.41 g/mol. Its IUPAC name is 2-(1,3-dihydroxypropan-2-ylamino)-N-[2-(3-methoxyphenyl)ethyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-(1,3-dihydroxypropan-2-ylamino)-N-[2-(3-methoxyphenyl)ethyl]-5-nitrobenzamide
PubChem CID174437081
Molecular FormulaC19H23N3O6
Molecular Weight389.41 g/mol
Exact Mass389.16
IUPAC Name2-(1,3-dihydroxypropan-2-ylamino)-N-[2-(3-methoxyphenyl)ethyl]-5-nitrobenzamide
SMILESCOc1cccc(CCNC(=O)c2cc([N+](=O)[O-])ccc2NC(CO)CO)c1
InChIInChI=1S/C19H23N3O6/c1-28-16-4-2-3-13(9-16)7-8-20-19(25)17-10-15(22(26)27)5-6-18(17)21-14(11-23)12-24/h2-6,9-10,14,21,23-24H,7-8,11-12H2,1H3,(H,20,25)
InChIKeyQETAXZXTICWJMM-UHFFFAOYSA-N
XLogP1.34
TPSA133.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

2-methyl-N-[2-(3-methylphenyl)ethyl]-5-nitrobenzamide
CID 60611649
2-methoxy-5-nitro-N-(2-pyridin-3-ylethyl)benzamide
CID 30889614
2-(hydroxymethyl)-N-[2-(3-methoxyphenyl)ethyl]butanamide
CID 115186724
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 7501027
5-chloro-N-[2-(3-methoxyphenyl)ethyl]-4-nitrothiophene-2-carboxamide
CID 112529619
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(methylamino)-5-nitrobenzamide
CID 46540939
2-hydroxy-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 94681482
N-[2-(3-methoxyphenyl)ethyl]-2-methyl-5-sulfanylbenzamide
CID 107854785
2,5-difluoro-N-[2-(3-methoxyphenyl)ethyl]benzamide
CID 110761695
N-[2-(4-fluorophenyl)ethyl]-2-methoxy-5-nitrobenzamide
CID 9210501
3-[[2-(4-methoxyanilino)-5-nitrobenzoyl]amino]propanoic acid
CID 67824851
5-chloro-2-methoxy-N-[2-(3-methoxyphenyl)ethyl]benzamide
CID 110761198

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroxypropan-2-ylamino)-N-[2-(3-methoxyphenyl)ethyl]-5-nitrobenzamide?
The IUPAC name of 2-(1,3-dihydroxypropan-2-ylamino)-N-[2-(3-methoxyphenyl)ethyl]-5-nitrobenzamide (CID 174437081) is 2-(1,3-dihydroxypropan-2-ylamino)-N-[2-(3-methoxyphenyl)ethyl]-5-nitrobenzamide.
What is the SMILES notation for 2-(1,3-dihydroxypropan-2-ylamino)-N-[2-(3-methoxyphenyl)ethyl]-5-nitrobenzamide?
The canonical SMILES for 2-(1,3-dihydroxypropan-2-ylamino)-N-[2-(3-methoxyphenyl)ethyl]-5-nitrobenzamide is COc1cccc(CCNC(=O)c2cc([N+](=O)[O-])ccc2NC(CO)CO)c1.
What is the InChIKey of 2-(1,3-dihydroxypropan-2-ylamino)-N-[2-(3-methoxyphenyl)ethyl]-5-nitrobenzamide?
The InChIKey is QETAXZXTICWJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O6/c1-28-16-4-2-3-13(9-16)7-8-20-19(25)17-10-15(22(26)27)5-6-18(17)21-14(11-23)12-24/h2-6,9-10,14,21,23-24H,7-8,11-12H2,1H3,(H,20,25).
What are the key properties of 2-(1,3-dihydroxypropan-2-ylamino)-N-[2-(3-methoxyphenyl)ethyl]-5-nitrobenzamide?
2-(1,3-dihydroxypropan-2-ylamino)-N-[2-(3-methoxyphenyl)ethyl]-5-nitrobenzamide has a molecular weight of 389.41 g/mol, XLogP of 1.34, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroxypropan-2-ylamino)-N-[2-(3-methoxyphenyl)ethyl]-5-nitrobenzamide is sourced from PubChem (CID 174437081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).