methyl N-[2-hydroxy-5-methoxy-4-[(2-pyridin-1-ium-1-ylacetyl)amino]phenyl]carbamate

C16H18N3O5+ — CID 18552108

IUPACmethyl N-[2-hydroxy-5-methoxy-4-[(2-pyridin-1-ium-1-ylacetyl)amino]phenyl]carbamate
SMILESCOC(=O)Nc1cc(OC)c(NC(=O)C[n+]2ccccc2)cc1O
InChIInChI=1S/C16H17N3O5/c1-23-14-9-11(18-16(22)24-2)13(20)8-12(14)17-15(21)10-19-6-4-3-5-7-19/h3-9H,10H2,1-2H3,(H2-,17,18,20,21,22)/p+1
InChIKeyBDOVYFRIGUPCEE-UHFFFAOYSA-O
MW332.34 g/mol
LogP1.51
Rot. Bonds5

About methyl N-[2-hydroxy-5-methoxy-4-[(2-pyridin-1-ium-1-ylacetyl)amino]phenyl]carbamate

methyl N-[2-hydroxy-5-methoxy-4-[(2-pyridin-1-ium-1-ylacetyl)amino]phenyl]carbamate (PubChem CID 18552108) has the molecular formula C16H18N3O5+ and a molecular weight of 332.34 g/mol. Its IUPAC name is methyl N-[2-hydroxy-5-methoxy-4-[(2-pyridin-1-ium-1-ylacetyl)amino]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-hydroxy-5-methoxy-4-[(2-pyridin-1-ium-1-ylacetyl)amino]phenyl]carbamate
PubChem CID18552108
Molecular FormulaC16H18N3O5+
Molecular Weight332.34 g/mol
Exact Mass332.12
IUPAC Namemethyl N-[2-hydroxy-5-methoxy-4-[(2-pyridin-1-ium-1-ylacetyl)amino]phenyl]carbamate
SMILESCOC(=O)Nc1cc(OC)c(NC(=O)C[n+]2ccccc2)cc1O
InChIInChI=1S/C16H17N3O5/c1-23-14-9-11(18-16(22)24-2)13(20)8-12(14)17-15(21)10-19-6-4-3-5-7-19/h3-9H,10H2,1-2H3,(H2-,17,18,20,21,22)/p+1
InChIKeyBDOVYFRIGUPCEE-UHFFFAOYSA-O
XLogP1.51
TPSA100.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl N-(2,4,5-trimethoxyphenyl)carbamate
CID 115190416
methyl N-[4-[hydroxy-(2-pyridin-1-ium-1-ylacetyl)amino]-2-methoxyphenyl]carbamate
CID 18552059
N-(4-acetamido-2-chloro-5-hydroxyphenyl)-2-pyridin-1-ium-1-ylacetamide chloride
CID 18552098
N-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-pyridin-1-ium-1-ylacetamide
CID 4553179
N-(2,5-dimethoxyphenyl)-2-(3-hydroxypyridin-1-ium-1-yl)acetamide
CID 8751105
ethyl N-[2-hydroxy-5-methoxy-4-(methylamino)phenyl]carbamate
CID 70034657
N-[2,5-dimethoxy-4-(propanoylamino)phenyl]propanamide
CID 146415874
N-[2-methoxy-5-[1-[1-[4-methoxy-3-[(2-pyridin-1-ium-1-ylacetyl)amino]phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]phenyl]-2-pyridin-1-ium-1-ylacetamide
CID 173031252
methyl N-(5-chloro-2,4-dimethoxyphenyl)carbamate
CID 17173078
2-chloro-N-(4-hydroxy-2,5-dimethoxyphenyl)acetamide
CID 91138680
N-(5-chloro-2-methoxyphenyl)-2-(3-methylpyridin-1-ium-1-yl)acetamide
CID 3165632
methyl N-(2-amino-4,5-dimethoxyphenyl)carbamate
CID 43551388

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-hydroxy-5-methoxy-4-[(2-pyridin-1-ium-1-ylacetyl)amino]phenyl]carbamate?
The IUPAC name of methyl N-[2-hydroxy-5-methoxy-4-[(2-pyridin-1-ium-1-ylacetyl)amino]phenyl]carbamate (CID 18552108) is methyl N-[2-hydroxy-5-methoxy-4-[(2-pyridin-1-ium-1-ylacetyl)amino]phenyl]carbamate.
What is the SMILES notation for methyl N-[2-hydroxy-5-methoxy-4-[(2-pyridin-1-ium-1-ylacetyl)amino]phenyl]carbamate?
The canonical SMILES for methyl N-[2-hydroxy-5-methoxy-4-[(2-pyridin-1-ium-1-ylacetyl)amino]phenyl]carbamate is COC(=O)Nc1cc(OC)c(NC(=O)C[n+]2ccccc2)cc1O.
What is the InChIKey of methyl N-[2-hydroxy-5-methoxy-4-[(2-pyridin-1-ium-1-ylacetyl)amino]phenyl]carbamate?
The InChIKey is BDOVYFRIGUPCEE-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17N3O5/c1-23-14-9-11(18-16(22)24-2)13(20)8-12(14)17-15(21)10-19-6-4-3-5-7-19/h3-9H,10H2,1-2H3,(H2-,17,18,20,21,22)/p+1.
What are the key properties of methyl N-[2-hydroxy-5-methoxy-4-[(2-pyridin-1-ium-1-ylacetyl)amino]phenyl]carbamate?
methyl N-[2-hydroxy-5-methoxy-4-[(2-pyridin-1-ium-1-ylacetyl)amino]phenyl]carbamate has a molecular weight of 332.34 g/mol, XLogP of 1.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-hydroxy-5-methoxy-4-[(2-pyridin-1-ium-1-ylacetyl)amino]phenyl]carbamate is sourced from PubChem (CID 18552108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).