ethyl N-(2-amino-6-phenylmethoxypyridin-1-ium-3-yl)carbamate chloride

C15H18ClN3O3 — CID 136821444

IUPACethyl N-(2-amino-6-phenylmethoxypyridin-1-ium-3-yl)carbamate chloride
SMILESCCOC(=O)Nc1ccc(OCc2ccccc2)[nH+]c1N.[Cl-]
InChIInChI=1S/C15H17N3O3.ClH/c1-2-20-15(19)17-12-8-9-13(18-14(12)16)21-10-11-6-4-3-5-7-11;/h3-9H,2,10H2,1H3,(H2,16,18)(H,17,19);1H
InChIKeyRJXDMWYCXKJONO-UHFFFAOYSA-N
MW323.78 g/mol
LogP-0.77
Rot. Bonds5

About ethyl N-(2-amino-6-phenylmethoxypyridin-1-ium-3-yl)carbamate chloride

ethyl N-(2-amino-6-phenylmethoxypyridin-1-ium-3-yl)carbamate chloride (PubChem CID 136821444) has the molecular formula C15H18ClN3O3 and a molecular weight of 323.78 g/mol. Its IUPAC name is ethyl N-(2-amino-6-phenylmethoxypyridin-1-ium-3-yl)carbamate chloride.

Molecular Properties

Compound Nameethyl N-(2-amino-6-phenylmethoxypyridin-1-ium-3-yl)carbamate chloride
PubChem CID136821444
Molecular FormulaC15H18ClN3O3
Molecular Weight323.78 g/mol
Exact Mass323.10
IUPAC Nameethyl N-(2-amino-6-phenylmethoxypyridin-1-ium-3-yl)carbamate chloride
SMILESCCOC(=O)Nc1ccc(OCc2ccccc2)[nH+]c1N.[Cl-]
InChIInChI=1S/C15H17N3O3.ClH/c1-2-20-15(19)17-12-8-9-13(18-14(12)16)21-10-11-6-4-3-5-7-11;/h3-9H,2,10H2,1H3,(H2,16,18)(H,17,19);1H
InChIKeyRJXDMWYCXKJONO-UHFFFAOYSA-N
XLogP-0.77
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl N-(5-acetyl-2-phenylmethoxyphenyl)carbamate
CID 21435529
ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]carbamate
CID 25271804
benzyl N-(2-methyl-3-pyridinyl)carbamate
CID 10514300
benzyl 2-(ethoxycarbonylamino)-6-ethylbenzoate
CID 70462844
ethyl N-[2-amino-6-[[4-(2,4,6-trimethylphenyl)phenyl]methylamino]pyridin-1-ium-3-yl]carbamate chloride
CID 136821544
prop-2-enyl N-[2-amino-6-(benzylamino)pyridin-1-ium-3-yl]carbamate chloride
CID 136821880
benzyl N-(2-ethyl-5-methylphenyl)carbamate
CID 174585145
ethyl N-(2-anilinophenyl)carbamate
CID 12930175
ethyl N-[2-amino-6-[[2-(4-chlorophenyl)-1-(4-methylphenyl)ethyl]amino]pyridin-1-ium-3-yl]carbamate chloride
CID 136821515
benzyl N-(4-bromo-2-methylphenyl)carbamate
CID 53217034
benzyl N-(3-methyl-4-pyridinyl)carbamate
CID 130580947
N-(4-methyl-2-phenylmethoxyphenyl)acetamide
CID 47311961

Frequently Asked Questions

What is the IUPAC name of ethyl N-(2-amino-6-phenylmethoxypyridin-1-ium-3-yl)carbamate chloride?
The IUPAC name of ethyl N-(2-amino-6-phenylmethoxypyridin-1-ium-3-yl)carbamate chloride (CID 136821444) is ethyl N-(2-amino-6-phenylmethoxypyridin-1-ium-3-yl)carbamate chloride.
What is the SMILES notation for ethyl N-(2-amino-6-phenylmethoxypyridin-1-ium-3-yl)carbamate chloride?
The canonical SMILES for ethyl N-(2-amino-6-phenylmethoxypyridin-1-ium-3-yl)carbamate chloride is CCOC(=O)Nc1ccc(OCc2ccccc2)[nH+]c1N.[Cl-].
What is the InChIKey of ethyl N-(2-amino-6-phenylmethoxypyridin-1-ium-3-yl)carbamate chloride?
The InChIKey is RJXDMWYCXKJONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3.ClH/c1-2-20-15(19)17-12-8-9-13(18-14(12)16)21-10-11-6-4-3-5-7-11;/h3-9H,2,10H2,1H3,(H2,16,18)(H,17,19);1H.
What are the key properties of ethyl N-(2-amino-6-phenylmethoxypyridin-1-ium-3-yl)carbamate chloride?
ethyl N-(2-amino-6-phenylmethoxypyridin-1-ium-3-yl)carbamate chloride has a molecular weight of 323.78 g/mol, XLogP of -0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2-amino-6-phenylmethoxypyridin-1-ium-3-yl)carbamate chloride is sourced from PubChem (CID 136821444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).