2-amino-N-[5-(hydroxymethyl)-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phenyl]acetamide

C14H17N5O5 — CID 146424854

IUPAC2-amino-N-[5-(hydroxymethyl)-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phenyl]acetamide
SMILESCn1c(COc2ccc(CO)cc2NC(=O)CN)cnc1[N+](=O)[O-]
InChIInChI=1S/C14H17N5O5/c1-18-10(6-16-14(18)19(22)23)8-24-12-3-2-9(7-20)4-11(12)17-13(21)5-15/h2-4,6,20H,5,7-8,15H2,1H3,(H,17,21)
InChIKeyIRLHGBCYRIUCSL-UHFFFAOYSA-N
MW335.32 g/mol
LogP0.30
Rot. Bonds7

About 2-amino-N-[5-(hydroxymethyl)-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phenyl]acetamide

2-amino-N-[5-(hydroxymethyl)-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phenyl]acetamide (PubChem CID 146424854) has the molecular formula C14H17N5O5 and a molecular weight of 335.32 g/mol. Its IUPAC name is 2-amino-N-[5-(hydroxymethyl)-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phenyl]acetamide.

Molecular Properties

Compound Name2-amino-N-[5-(hydroxymethyl)-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phenyl]acetamide
PubChem CID146424854
Molecular FormulaC14H17N5O5
Molecular Weight335.32 g/mol
Exact Mass335.12
IUPAC Name2-amino-N-[5-(hydroxymethyl)-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phenyl]acetamide
SMILESCn1c(COc2ccc(CO)cc2NC(=O)CN)cnc1[N+](=O)[O-]
InChIInChI=1S/C14H17N5O5/c1-18-10(6-16-14(18)19(22)23)8-24-12-3-2-9(7-20)4-11(12)17-13(21)5-15/h2-4,6,20H,5,7-8,15H2,1H3,(H,17,21)
InChIKeyIRLHGBCYRIUCSL-UHFFFAOYSA-N
XLogP0.30
TPSA145.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

1-[4-[(3-methyl-2-nitroimidazol-4-yl)methoxy]-3-nitrophenyl]ethanol
CID 89385671
methyl 5-[bis(2-bromoethylamino)phosphoryloxymethyl]-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]benzoate
CID 89385630
6-(2,5-dioxopyrrol-1-yl)-N-[2-[5-(hydroxymethyl)-2-[(4-nitrophenyl)methoxy]anilino]-2-oxoethyl]hexanamide
CID 146438142
[4-[(5-chloro-1-methylimidazol-2-yl)methoxy]-3-nitrophenyl]methanol
CID 43326941
5-[(2-tert-butyl-3-fluorophenoxy)methyl]-1-methyl-2-nitroimidazole
CID 122606363
2-[3-[(2-aminoacetyl)amino]-4-methoxyphenoxy]ethyl nitrate
CID 13455673
N-[2-ethoxy-5-(hydroxymethyl)phenyl]acetamide
CID 82470650
5-[(2-amino-4-nitrophenoxy)methyl]-1-methylimidazol-2-amine
CID 166136726
cyclopropane;5-(methoxymethyl)-1-methyl-2-nitroimidazole;1-methylaziridine
CID 145219668
5-(butan-2-yloxymethyl)-1-methyl-2-nitroimidazole
CID 129031728
dipotassium;5-(chloromethyl)-1-methyl-2-nitroimidazole;hydride;methane;methyl 5-(1-hydroxyethyl)-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]benzoate;methyl 2-hydroxy-5-(1-hydroxyethyl)benzoate;oxido formate
CID 159897276
[4-[(1-methylimidazol-2-yl)methoxy]-3-nitrophenyl]methanol
CID 43326894

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[5-(hydroxymethyl)-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phenyl]acetamide?
The IUPAC name of 2-amino-N-[5-(hydroxymethyl)-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phenyl]acetamide (CID 146424854) is 2-amino-N-[5-(hydroxymethyl)-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phenyl]acetamide.
What is the SMILES notation for 2-amino-N-[5-(hydroxymethyl)-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phenyl]acetamide?
The canonical SMILES for 2-amino-N-[5-(hydroxymethyl)-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phenyl]acetamide is Cn1c(COc2ccc(CO)cc2NC(=O)CN)cnc1[N+](=O)[O-].
What is the InChIKey of 2-amino-N-[5-(hydroxymethyl)-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phenyl]acetamide?
The InChIKey is IRLHGBCYRIUCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O5/c1-18-10(6-16-14(18)19(22)23)8-24-12-3-2-9(7-20)4-11(12)17-13(21)5-15/h2-4,6,20H,5,7-8,15H2,1H3,(H,17,21).
What are the key properties of 2-amino-N-[5-(hydroxymethyl)-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phenyl]acetamide?
2-amino-N-[5-(hydroxymethyl)-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phenyl]acetamide has a molecular weight of 335.32 g/mol, XLogP of 0.30, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[5-(hydroxymethyl)-2-[(3-methyl-2-nitroimidazol-4-yl)methoxy]phenyl]acetamide is sourced from PubChem (CID 146424854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).