2-[6-(N-phenylmethoxycarbonylcarbamimidoyl)naphthalen-2-yl]oxyacetic acid

C21H18N2O5 — CID 139662112

IUPAC2-[6-(N-phenylmethoxycarbonylcarbamimidoyl)naphthalen-2-yl]oxyacetic acid
SMILES[H]/N=C(\NC(=O)OCc1ccccc1)c1ccc2cc(OCC(=O)O)ccc2c1
InChIInChI=1S/C21H18N2O5/c22-20(23-21(26)28-12-14-4-2-1-3-5-14)17-7-6-16-11-18(27-13-19(24)25)9-8-15(16)10-17/h1-11H,12-13H2,(H,24,25)(H2,22,23,26)
InChIKeyJVCOHWAEZRMEBU-UHFFFAOYSA-N
MW378.38 g/mol
LogP3.55
Rot. Bonds6

About 2-[6-(N-phenylmethoxycarbonylcarbamimidoyl)naphthalen-2-yl]oxyacetic acid

2-[6-(N-phenylmethoxycarbonylcarbamimidoyl)naphthalen-2-yl]oxyacetic acid (PubChem CID 139662112) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is 2-[6-(N-phenylmethoxycarbonylcarbamimidoyl)naphthalen-2-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[6-(N-phenylmethoxycarbonylcarbamimidoyl)naphthalen-2-yl]oxyacetic acid
PubChem CID139662112
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Name2-[6-(N-phenylmethoxycarbonylcarbamimidoyl)naphthalen-2-yl]oxyacetic acid
SMILES[H]/N=C(\NC(=O)OCc1ccccc1)c1ccc2cc(OCC(=O)O)ccc2c1
InChIInChI=1S/C21H18N2O5/c22-20(23-21(26)28-12-14-4-2-1-3-5-14)17-7-6-16-11-18(27-13-19(24)25)9-8-15(16)10-17/h1-11H,12-13H2,(H,24,25)(H2,22,23,26)
InChIKeyJVCOHWAEZRMEBU-UHFFFAOYSA-N
XLogP3.55
TPSA108.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzyl N-(2-benzofuran-5-carboximidoyl)carbamate
CID 140970983
ethyl 5-[6-[N-[(4-methoxyphenyl)methoxycarbonyl]carbamimidoyl]naphthalen-2-yl]oxypentanoate
CID 177447519
tert-butyl 2-[4-[[2-[4-(N-phenylmethoxycarbonylcarbamimidoyl)anilino]acetyl]amino]phenoxy]acetate
CID 139672023
benzyl N-[(2-naphthalen-2-yloxyacetyl)amino]carbamate
CID 4935803
(4-methoxyphenyl)methyl N-[3-benzoyl-4-[[4-(bromomethyl)phenyl]methoxy]benzenecarboximidoyl]carbamate
CID 152771225
(4-methoxyphenyl)methyl N-[3-benzoyl-4-[[4-[(E)-3-[(4-methoxyphenyl)methoxycarbonylamino]prop-1-enyl]phenyl]methoxy]benzenecarboximidoyl]carbamate
CID 173416681
(6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate
CID 13176887
benzyl 2-[(2-naphthalen-2-yloxyacetyl)amino]acetate
CID 7980506
benzyl N-[4-[[[(2S)-azetidine-2-carbonyl]amino]methyl]benzenecarboximidoyl]carbamate;hydrochloride
CID 156750733
2-[3-(2-imino-2-naphthalen-2-ylethoxy)phenyl]acetic acid
CID 143463718
benzyl N-(C-methoxycarbonimidoyl)carbamate
CID 139267837
7-phenylmethoxynaphthalene-2-carboxylic acid
CID 22243430

Frequently Asked Questions

What is the IUPAC name of 2-[6-(N-phenylmethoxycarbonylcarbamimidoyl)naphthalen-2-yl]oxyacetic acid?
The IUPAC name of 2-[6-(N-phenylmethoxycarbonylcarbamimidoyl)naphthalen-2-yl]oxyacetic acid (CID 139662112) is 2-[6-(N-phenylmethoxycarbonylcarbamimidoyl)naphthalen-2-yl]oxyacetic acid.
What is the SMILES notation for 2-[6-(N-phenylmethoxycarbonylcarbamimidoyl)naphthalen-2-yl]oxyacetic acid?
The canonical SMILES for 2-[6-(N-phenylmethoxycarbonylcarbamimidoyl)naphthalen-2-yl]oxyacetic acid is [H]/N=C(\NC(=O)OCc1ccccc1)c1ccc2cc(OCC(=O)O)ccc2c1.
What is the InChIKey of 2-[6-(N-phenylmethoxycarbonylcarbamimidoyl)naphthalen-2-yl]oxyacetic acid?
The InChIKey is JVCOHWAEZRMEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5/c22-20(23-21(26)28-12-14-4-2-1-3-5-14)17-7-6-16-11-18(27-13-19(24)25)9-8-15(16)10-17/h1-11H,12-13H2,(H,24,25)(H2,22,23,26).
What are the key properties of 2-[6-(N-phenylmethoxycarbonylcarbamimidoyl)naphthalen-2-yl]oxyacetic acid?
2-[6-(N-phenylmethoxycarbonylcarbamimidoyl)naphthalen-2-yl]oxyacetic acid has a molecular weight of 378.38 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(N-phenylmethoxycarbonylcarbamimidoyl)naphthalen-2-yl]oxyacetic acid is sourced from PubChem (CID 139662112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).