[7-[4-amino-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]naphthalen-1-yl]carbamic acid

C23H25N3O5 — CID 68565337

IUPAC[7-[4-amino-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]naphthalen-1-yl]carbamic acid
SMILESCN(C(=O)OC(C)(C)C)c1cc(Oc2ccc3cccc(NC(=O)O)c3c2)ccc1N
InChIInChI=1S/C23H25N3O5/c1-23(2,3)31-22(29)26(4)20-13-16(10-11-18(20)24)30-15-9-8-14-6-5-7-19(17(14)12-15)25-21(27)28/h5-13,25H,24H2,1-4H3,(H,27,28)
InChIKeySASSTTSXAHBTRV-UHFFFAOYSA-N
MW423.47 g/mol
LogP5.68
Rot. Bonds4

About [7-[4-amino-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]naphthalen-1-yl]carbamic acid

[7-[4-amino-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]naphthalen-1-yl]carbamic acid (PubChem CID 68565337) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is [7-[4-amino-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]naphthalen-1-yl]carbamic acid.

Molecular Properties

Compound Name[7-[4-amino-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]naphthalen-1-yl]carbamic acid
PubChem CID68565337
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name[7-[4-amino-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]naphthalen-1-yl]carbamic acid
SMILESCN(C(=O)OC(C)(C)C)c1cc(Oc2ccc3cccc(NC(=O)O)c3c2)ccc1N
InChIInChI=1S/C23H25N3O5/c1-23(2,3)31-22(29)26(4)20-13-16(10-11-18(20)24)30-15-9-8-14-6-5-7-19(17(14)12-15)25-21(27)28/h5-13,25H,24H2,1-4H3,(H,27,28)
InChIKeySASSTTSXAHBTRV-UHFFFAOYSA-N
XLogP5.68
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.47
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-methyl-N-[5-[8-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxy-2-nitrophenyl]carbamate
CID 174390176
tert-butyl N-[2-amino-5-(3-chlorophenoxy)phenyl]-N-methylcarbamate
CID 174595657
tert-butyl 2-[2-amino-5-[8-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxyanilino]acetate
CID 91108048
tert-butyl N-[2-amino-5-(3,5-ditert-butyl-4-hydroxyphenoxy)phenyl]-N-methylcarbamate
CID 18461460
tert-butyl N-methyl-N-[2-nitro-5-(3-phenylphenoxy)phenyl]carbamate
CID 18461261
tert-butyl N-[5-[4-(aminomethyl)phenoxy]-2-nitrophenyl]-N-methylcarbamate
CID 86688785
tert-butyl N-methyl-N-(3-methylisoquinolin-5-yl)carbamate
CID 155583435
tert-butyl N-[5-(3-hydroxyphenoxy)-2-nitrophenyl]-N-methylcarbamate
CID 18461410
3-[2-[4-[(4-methoxyphenyl)methoxy]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-2-oxoethoxy]benzoic acid
CID 123937607
tert-butyl N-(2-amino-4-bromophenyl)-N-methylcarbamate
CID 103694246
tert-butyl N-(6-methoxynaphthalen-1-yl)carbamate
CID 12843045
tert-butyl N-[2-(hydroxymethyl)-4-methylphenyl]-N-methylcarbamate
CID 71742918

Frequently Asked Questions

What is the IUPAC name of [7-[4-amino-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]naphthalen-1-yl]carbamic acid?
The IUPAC name of [7-[4-amino-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]naphthalen-1-yl]carbamic acid (CID 68565337) is [7-[4-amino-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]naphthalen-1-yl]carbamic acid.
What is the SMILES notation for [7-[4-amino-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]naphthalen-1-yl]carbamic acid?
The canonical SMILES for [7-[4-amino-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]naphthalen-1-yl]carbamic acid is CN(C(=O)OC(C)(C)C)c1cc(Oc2ccc3cccc(NC(=O)O)c3c2)ccc1N.
What is the InChIKey of [7-[4-amino-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]naphthalen-1-yl]carbamic acid?
The InChIKey is SASSTTSXAHBTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-23(2,3)31-22(29)26(4)20-13-16(10-11-18(20)24)30-15-9-8-14-6-5-7-19(17(14)12-15)25-21(27)28/h5-13,25H,24H2,1-4H3,(H,27,28).
What are the key properties of [7-[4-amino-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]naphthalen-1-yl]carbamic acid?
[7-[4-amino-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]naphthalen-1-yl]carbamic acid has a molecular weight of 423.47 g/mol, XLogP of 5.68, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[4-amino-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]naphthalen-1-yl]carbamic acid is sourced from PubChem (CID 68565337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).