tert-butyl N-[N-(3-amino-5-methoxyphenyl)-C-methylcarbonimidoyl]carbamate

C14H21N3O3 — CID 137215061

IUPACtert-butyl N-[N-(3-amino-5-methoxyphenyl)-C-methylcarbonimidoyl]carbamate
SMILESCOc1cc(N)cc(/N=C(\C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C14H21N3O3/c1-9(17-13(18)20-14(2,3)4)16-11-6-10(15)7-12(8-11)19-5/h6-8H,15H2,1-5H3,(H,16,17,18)
InChIKeyRZUZSMVWRGLNSR-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.85
Rot. Bonds2

About tert-butyl N-[N-(3-amino-5-methoxyphenyl)-C-methylcarbonimidoyl]carbamate

tert-butyl N-[N-(3-amino-5-methoxyphenyl)-C-methylcarbonimidoyl]carbamate (PubChem CID 137215061) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is tert-butyl N-[N-(3-amino-5-methoxyphenyl)-C-methylcarbonimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N-(3-amino-5-methoxyphenyl)-C-methylcarbonimidoyl]carbamate
PubChem CID137215061
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Nametert-butyl N-[N-(3-amino-5-methoxyphenyl)-C-methylcarbonimidoyl]carbamate
SMILESCOc1cc(N)cc(/N=C(\C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C14H21N3O3/c1-9(17-13(18)20-14(2,3)4)16-11-6-10(15)7-12(8-11)19-5/h6-8H,15H2,1-5H3,(H,16,17,18)
InChIKeyRZUZSMVWRGLNSR-UHFFFAOYSA-N
XLogP2.85
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[N'-(3-methoxy-5-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 136945281
tert-butyl N-[3-(3-amino-5-methoxyphenyl)prop-2-enyl]carbamate
CID 169467584
tert-butyl N-[N-(3-cyanophenyl)-C-methylcarbonimidoyl]carbamate
CID 137215069
tert-butyl N-(4-methoxybenzoyl)carbamate
CID 14221825
[3-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] methanesulfonate
CID 90159633
(3-amino-5-methoxyanilino) 2,2-dimethylpropanoate
CID 174752475
2-(3-amino-5-methoxyanilino)acetamide
CID 80725904
tert-butyl N-[(3,5-dimethoxyphenyl)methyl]carbamate
CID 134964726
tert-butyl N-[N'-[4-[(4-aminophenyl)carbamoylamino]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 135926359
2-(3-amino-5-methoxyanilino)-N-tert-butylacetamide
CID 113293136
tert-butyl N-[2-(5-amino-2-methoxyphenyl)propan-2-yl]carbamate
CID 22981126
methyl (Z)-3-(3-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 69328577

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N-(3-amino-5-methoxyphenyl)-C-methylcarbonimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N-(3-amino-5-methoxyphenyl)-C-methylcarbonimidoyl]carbamate (CID 137215061) is tert-butyl N-[N-(3-amino-5-methoxyphenyl)-C-methylcarbonimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N-(3-amino-5-methoxyphenyl)-C-methylcarbonimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N-(3-amino-5-methoxyphenyl)-C-methylcarbonimidoyl]carbamate is COc1cc(N)cc(/N=C(\C)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[N-(3-amino-5-methoxyphenyl)-C-methylcarbonimidoyl]carbamate?
The InChIKey is RZUZSMVWRGLNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-9(17-13(18)20-14(2,3)4)16-11-6-10(15)7-12(8-11)19-5/h6-8H,15H2,1-5H3,(H,16,17,18).
What are the key properties of tert-butyl N-[N-(3-amino-5-methoxyphenyl)-C-methylcarbonimidoyl]carbamate?
tert-butyl N-[N-(3-amino-5-methoxyphenyl)-C-methylcarbonimidoyl]carbamate has a molecular weight of 279.34 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N-(3-amino-5-methoxyphenyl)-C-methylcarbonimidoyl]carbamate is sourced from PubChem (CID 137215061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).