methyl N-[4-[hydroxy-(2-pyridin-1-ium-1-ylacetyl)amino]-2-methoxyphenyl]carbamate

C16H18N3O5+ — CID 18552059

IUPACmethyl N-[4-[hydroxy-(2-pyridin-1-ium-1-ylacetyl)amino]-2-methoxyphenyl]carbamate
SMILESCOC(=O)Nc1ccc(N(O)C(=O)C[n+]2ccccc2)cc1OC
InChIInChI=1S/C16H17N3O5/c1-23-14-10-12(6-7-13(14)17-16(21)24-2)19(22)15(20)11-18-8-4-3-5-9-18/h3-10,22H,11H2,1-2H3/p+1
InChIKeyAYBNFSLQPLVSRT-UHFFFAOYSA-O
MW332.34 g/mol
LogP1.58
Rot. Bonds5

About methyl N-[4-[hydroxy-(2-pyridin-1-ium-1-ylacetyl)amino]-2-methoxyphenyl]carbamate

methyl N-[4-[hydroxy-(2-pyridin-1-ium-1-ylacetyl)amino]-2-methoxyphenyl]carbamate (PubChem CID 18552059) has the molecular formula C16H18N3O5+ and a molecular weight of 332.34 g/mol. Its IUPAC name is methyl N-[4-[hydroxy-(2-pyridin-1-ium-1-ylacetyl)amino]-2-methoxyphenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[hydroxy-(2-pyridin-1-ium-1-ylacetyl)amino]-2-methoxyphenyl]carbamate
PubChem CID18552059
Molecular FormulaC16H18N3O5+
Molecular Weight332.34 g/mol
Exact Mass332.12
IUPAC Namemethyl N-[4-[hydroxy-(2-pyridin-1-ium-1-ylacetyl)amino]-2-methoxyphenyl]carbamate
SMILESCOC(=O)Nc1ccc(N(O)C(=O)C[n+]2ccccc2)cc1OC
InChIInChI=1S/C16H17N3O5/c1-23-14-10-12(6-7-13(14)17-16(21)24-2)19(22)15(20)11-18-8-4-3-5-9-18/h3-10,22H,11H2,1-2H3/p+1
InChIKeyAYBNFSLQPLVSRT-UHFFFAOYSA-O
XLogP1.58
TPSA91.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl N-[2-hydroxy-5-methoxy-4-[(2-pyridin-1-ium-1-ylacetyl)amino]phenyl]carbamate
CID 18552108
N-(4-acetamido-3,5-dichlorophenyl)-N-hydroxy-2-pyridin-1-ium-1-ylacetamide
CID 18552112
3-methoxy-4-(methoxycarbonylamino)benzoic acid
CID 58375560
hydroxy-[4-(2-hydroxyethylamino)-3-methoxyphenyl]carbamic acid
CID 87710980
methyl N-(2,4,5-trimethoxyphenyl)carbamate
CID 115190416
CID 87920580
CID 87920580
ethyl N-(2,4-dimethoxyphenyl)carbamate
CID 2741048
methyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 113098982
methyl N-(5-chloro-2,4-dimethoxyphenyl)carbamate
CID 17173078
N-(2,4-diaminophenyl)-N-hydroxy-2-pyridin-1-ium-1-ylacetamide chloride
CID 18552131
1-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone chloride
CID 19432277
methyl N-(4-isocyanato-2-methoxyphenyl)carbamate
CID 169354298

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[hydroxy-(2-pyridin-1-ium-1-ylacetyl)amino]-2-methoxyphenyl]carbamate?
The IUPAC name of methyl N-[4-[hydroxy-(2-pyridin-1-ium-1-ylacetyl)amino]-2-methoxyphenyl]carbamate (CID 18552059) is methyl N-[4-[hydroxy-(2-pyridin-1-ium-1-ylacetyl)amino]-2-methoxyphenyl]carbamate.
What is the SMILES notation for methyl N-[4-[hydroxy-(2-pyridin-1-ium-1-ylacetyl)amino]-2-methoxyphenyl]carbamate?
The canonical SMILES for methyl N-[4-[hydroxy-(2-pyridin-1-ium-1-ylacetyl)amino]-2-methoxyphenyl]carbamate is COC(=O)Nc1ccc(N(O)C(=O)C[n+]2ccccc2)cc1OC.
What is the InChIKey of methyl N-[4-[hydroxy-(2-pyridin-1-ium-1-ylacetyl)amino]-2-methoxyphenyl]carbamate?
The InChIKey is AYBNFSLQPLVSRT-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17N3O5/c1-23-14-10-12(6-7-13(14)17-16(21)24-2)19(22)15(20)11-18-8-4-3-5-9-18/h3-10,22H,11H2,1-2H3/p+1.
What are the key properties of methyl N-[4-[hydroxy-(2-pyridin-1-ium-1-ylacetyl)amino]-2-methoxyphenyl]carbamate?
methyl N-[4-[hydroxy-(2-pyridin-1-ium-1-ylacetyl)amino]-2-methoxyphenyl]carbamate has a molecular weight of 332.34 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[hydroxy-(2-pyridin-1-ium-1-ylacetyl)amino]-2-methoxyphenyl]carbamate is sourced from PubChem (CID 18552059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).