2-chloro-N-(2-hydroxyethyl)-N-[(2-nitrophenyl)methyl]acetamide;2-[(2-nitrophenyl)methylamino]ethanol

C20H25ClN4O7 — CID 162244547

IUPAC2-chloro-N-(2-hydroxyethyl)-N-[(2-nitrophenyl)methyl]acetamide;2-[(2-nitrophenyl)methylamino]ethanol
SMILESO=C(CCl)N(CCO)Cc1ccccc1[N+](=O)[O-].O=[N+]([O-])c1ccccc1CNCCO
InChIInChI=1S/C11H13ClN2O4.C9H12N2O3/c12-7-11(16)13(5-6-15)8-9-3-1-2-4-10(9)14(17)18;12-6-5-10-7-8-3-1-2-4-9(8)11(13)14/h1-4,15H,5-8H2;1-4,10,12H,5-7H2
InChIKeyZXDRNQPMTPJWNT-UHFFFAOYSA-N
MW468.89 g/mol
LogP1.83
Rot. Bonds11

About 2-chloro-N-(2-hydroxyethyl)-N-[(2-nitrophenyl)methyl]acetamide;2-[(2-nitrophenyl)methylamino]ethanol

2-chloro-N-(2-hydroxyethyl)-N-[(2-nitrophenyl)methyl]acetamide;2-[(2-nitrophenyl)methylamino]ethanol (PubChem CID 162244547) has the molecular formula C20H25ClN4O7 and a molecular weight of 468.89 g/mol. Its IUPAC name is 2-chloro-N-(2-hydroxyethyl)-N-[(2-nitrophenyl)methyl]acetamide;2-[(2-nitrophenyl)methylamino]ethanol.

Molecular Properties

Compound Name2-chloro-N-(2-hydroxyethyl)-N-[(2-nitrophenyl)methyl]acetamide;2-[(2-nitrophenyl)methylamino]ethanol
PubChem CID162244547
Molecular FormulaC20H25ClN4O7
Molecular Weight468.89 g/mol
Exact Mass468.14
IUPAC Name2-chloro-N-(2-hydroxyethyl)-N-[(2-nitrophenyl)methyl]acetamide;2-[(2-nitrophenyl)methylamino]ethanol
SMILESO=C(CCl)N(CCO)Cc1ccccc1[N+](=O)[O-].O=[N+]([O-])c1ccccc1CNCCO
InChIInChI=1S/C11H13ClN2O4.C9H12N2O3/c12-7-11(16)13(5-6-15)8-9-3-1-2-4-10(9)14(17)18;12-6-5-10-7-8-3-1-2-4-9(8)11(13)14/h1-4,15H,5-8H2;1-4,10,12H,5-7H2
InChIKeyZXDRNQPMTPJWNT-UHFFFAOYSA-N
XLogP1.83
TPSA159.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.89
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-chloro-N-(2-hydroxyethyl)-N-[(2-nitrophenyl)methyl]acetamide;2-[(2-nitrophenyl)methylamino]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(bromomethyl)-2-nitrobenzene;2-[(2-nitrophenyl)methylamino]ethanol
CID 158478139
N'-ethyl-N'-methyl-N-[(2-nitrophenyl)methyl]ethane-1,2-diamine
CID 62635543
2-[[2-(2-nitrophenyl)ethylamino]methyl]phenol
CID 115656030
N'-[(2-nitrophenyl)methyl]ethane-1,2-diamine;trihydrochloride
CID 175115663
N-[(2-nitrophenyl)methyl]but-3-yn-1-amine
CID 63656664
N'-[(2-nitrophenyl)methyl]propane-1,3-diamine
CID 60887414
N-[(2-nitrophenyl)methyl]-2-phenylethanamine
CID 2063752
N-[3-(dimethylamino)propyl]-2-(2-nitrophenyl)acetamide
CID 3387628
2-[[(2-nitrophenyl)methylamino]methyl]benzoic acid
CID 103245839
N-[(2-nitrophenyl)methyl]nonan-1-amine
CID 60669264
2-[2-(2-methoxyethoxy)ethoxy]-N-[(2-nitrophenyl)methyl]ethanamine
CID 104562118
(2-nitrophenyl)methylcarbamic acid
CID 18621803

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-hydroxyethyl)-N-[(2-nitrophenyl)methyl]acetamide;2-[(2-nitrophenyl)methylamino]ethanol?
The IUPAC name of 2-chloro-N-(2-hydroxyethyl)-N-[(2-nitrophenyl)methyl]acetamide;2-[(2-nitrophenyl)methylamino]ethanol (CID 162244547) is 2-chloro-N-(2-hydroxyethyl)-N-[(2-nitrophenyl)methyl]acetamide;2-[(2-nitrophenyl)methylamino]ethanol.
What is the SMILES notation for 2-chloro-N-(2-hydroxyethyl)-N-[(2-nitrophenyl)methyl]acetamide;2-[(2-nitrophenyl)methylamino]ethanol?
The canonical SMILES for 2-chloro-N-(2-hydroxyethyl)-N-[(2-nitrophenyl)methyl]acetamide;2-[(2-nitrophenyl)methylamino]ethanol is O=C(CCl)N(CCO)Cc1ccccc1[N+](=O)[O-].O=[N+]([O-])c1ccccc1CNCCO.
What is the InChIKey of 2-chloro-N-(2-hydroxyethyl)-N-[(2-nitrophenyl)methyl]acetamide;2-[(2-nitrophenyl)methylamino]ethanol?
The InChIKey is ZXDRNQPMTPJWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O4.C9H12N2O3/c12-7-11(16)13(5-6-15)8-9-3-1-2-4-10(9)14(17)18;12-6-5-10-7-8-3-1-2-4-9(8)11(13)14/h1-4,15H,5-8H2;1-4,10,12H,5-7H2.
What are the key properties of 2-chloro-N-(2-hydroxyethyl)-N-[(2-nitrophenyl)methyl]acetamide;2-[(2-nitrophenyl)methylamino]ethanol?
2-chloro-N-(2-hydroxyethyl)-N-[(2-nitrophenyl)methyl]acetamide;2-[(2-nitrophenyl)methylamino]ethanol has a molecular weight of 468.89 g/mol, XLogP of 1.83, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-hydroxyethyl)-N-[(2-nitrophenyl)methyl]acetamide;2-[(2-nitrophenyl)methylamino]ethanol is sourced from PubChem (CID 162244547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).