benzyl-(2-hydroxyethyl)-[3-(2-methoxy-5-nitroanilino)-3-oxopropyl]azanium

C19H24N3O5+ — CID 2168234

IUPACbenzyl-(2-hydroxyethyl)-[3-(2-methoxy-5-nitroanilino)-3-oxopropyl]azanium
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CC[NH+](CCO)Cc1ccccc1
InChIInChI=1S/C19H23N3O5/c1-27-18-8-7-16(22(25)26)13-17(18)20-19(24)9-10-21(11-12-23)14-15-5-3-2-4-6-15/h2-8,13,23H,9-12,14H2,1H3,(H,20,24)/p+1
InChIKeyLQOIKXJMTCDVOQ-UHFFFAOYSA-O
MW374.42 g/mol
LogP1.01
Rot. Bonds10

About benzyl-(2-hydroxyethyl)-[3-(2-methoxy-5-nitroanilino)-3-oxopropyl]azanium

benzyl-(2-hydroxyethyl)-[3-(2-methoxy-5-nitroanilino)-3-oxopropyl]azanium (PubChem CID 2168234) has the molecular formula C19H24N3O5+ and a molecular weight of 374.42 g/mol. Its IUPAC name is benzyl-(2-hydroxyethyl)-[3-(2-methoxy-5-nitroanilino)-3-oxopropyl]azanium.

Molecular Properties

Compound Namebenzyl-(2-hydroxyethyl)-[3-(2-methoxy-5-nitroanilino)-3-oxopropyl]azanium
PubChem CID2168234
Molecular FormulaC19H24N3O5+
Molecular Weight374.42 g/mol
Exact Mass374.17
IUPAC Namebenzyl-(2-hydroxyethyl)-[3-(2-methoxy-5-nitroanilino)-3-oxopropyl]azanium
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CC[NH+](CCO)Cc1ccccc1
InChIInChI=1S/C19H23N3O5/c1-27-18-8-7-16(22(25)26)13-17(18)20-19(24)9-10-21(11-12-23)14-15-5-3-2-4-6-15/h2-8,13,23H,9-12,14H2,1H3,(H,20,24)/p+1
InChIKeyLQOIKXJMTCDVOQ-UHFFFAOYSA-O
XLogP1.01
TPSA106.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.01
H-Bond Donors ≤ 53
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

3-[benzyl(methyl)amino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 4285905
3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid
CID 62230736
N-(2-methoxy-5-nitrophenyl)-4-(2-methoxyphenoxy)butanamide
CID 19181026
2-(3-bromophenyl)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 100698766
N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-phenylpropanamide
CID 1293209
3-[cyclopropyl(2-hydroxyethyl)amino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 60510599
3-(3,4-diethoxyphenyl)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 46764321
7-amino-N-(2-methoxy-5-nitrophenyl)heptanamide
CID 43426912
3-[(3-fluorophenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 33478730
2-(benzhydrylamino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 9101632
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-phenylbenzoate
CID 7229241
2-phenylethyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate
CID 54781625

Frequently Asked Questions

What is the IUPAC name of benzyl-(2-hydroxyethyl)-[3-(2-methoxy-5-nitroanilino)-3-oxopropyl]azanium?
The IUPAC name of benzyl-(2-hydroxyethyl)-[3-(2-methoxy-5-nitroanilino)-3-oxopropyl]azanium (CID 2168234) is benzyl-(2-hydroxyethyl)-[3-(2-methoxy-5-nitroanilino)-3-oxopropyl]azanium.
What is the SMILES notation for benzyl-(2-hydroxyethyl)-[3-(2-methoxy-5-nitroanilino)-3-oxopropyl]azanium?
The canonical SMILES for benzyl-(2-hydroxyethyl)-[3-(2-methoxy-5-nitroanilino)-3-oxopropyl]azanium is COc1ccc([N+](=O)[O-])cc1NC(=O)CC[NH+](CCO)Cc1ccccc1.
What is the InChIKey of benzyl-(2-hydroxyethyl)-[3-(2-methoxy-5-nitroanilino)-3-oxopropyl]azanium?
The InChIKey is LQOIKXJMTCDVOQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23N3O5/c1-27-18-8-7-16(22(25)26)13-17(18)20-19(24)9-10-21(11-12-23)14-15-5-3-2-4-6-15/h2-8,13,23H,9-12,14H2,1H3,(H,20,24)/p+1.
What are the key properties of benzyl-(2-hydroxyethyl)-[3-(2-methoxy-5-nitroanilino)-3-oxopropyl]azanium?
benzyl-(2-hydroxyethyl)-[3-(2-methoxy-5-nitroanilino)-3-oxopropyl]azanium has a molecular weight of 374.42 g/mol, XLogP of 1.01, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(2-hydroxyethyl)-[3-(2-methoxy-5-nitroanilino)-3-oxopropyl]azanium is sourced from PubChem (CID 2168234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).