tert-butyl N-[[5-[[amino(nitramido)methylidene]amino]-2-methoxyphenyl]methyl]carbamate

C14H21N5O5 — CID 22981236

IUPACtert-butyl N-[[5-[[amino(nitramido)methylidene]amino]-2-methoxyphenyl]methyl]carbamate
SMILESCOc1ccc(/N=C(\N)N[N+](=O)[O-])cc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C14H21N5O5/c1-14(2,3)24-13(20)16-8-9-7-10(5-6-11(9)23-4)17-12(15)18-19(21)22/h5-7H,8H2,1-4H3,(H,16,20)(H3,15,17,18)
InChIKeyKCJGQUAUAIBBKH-UHFFFAOYSA-N
MW339.35 g/mol
LogP1.45
Rot. Bonds5

About tert-butyl N-[[5-[[amino(nitramido)methylidene]amino]-2-methoxyphenyl]methyl]carbamate

tert-butyl N-[[5-[[amino(nitramido)methylidene]amino]-2-methoxyphenyl]methyl]carbamate (PubChem CID 22981236) has the molecular formula C14H21N5O5 and a molecular weight of 339.35 g/mol. Its IUPAC name is tert-butyl N-[[5-[[amino(nitramido)methylidene]amino]-2-methoxyphenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[[amino(nitramido)methylidene]amino]-2-methoxyphenyl]methyl]carbamate
PubChem CID22981236
Molecular FormulaC14H21N5O5
Molecular Weight339.35 g/mol
Exact Mass339.15
IUPAC Nametert-butyl N-[[5-[[amino(nitramido)methylidene]amino]-2-methoxyphenyl]methyl]carbamate
SMILESCOc1ccc(/N=C(\N)N[N+](=O)[O-])cc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C14H21N5O5/c1-14(2,3)24-13(20)16-8-9-7-10(5-6-11(9)23-4)17-12(15)18-19(21)22/h5-7H,8H2,1-4H3,(H,16,20)(H3,15,17,18)
InChIKeyKCJGQUAUAIBBKH-UHFFFAOYSA-N
XLogP1.45
TPSA141.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-methoxybenzonitrile;tert-butyl N-[(5-bromo-2-methoxyphenyl)methyl]carbamate
CID 159150361
tert-butyl N-[(4-methoxy-3-nitrophenyl)methyl]carbamate
CID 22981317
tert-butyl N-[(2-methoxyphenyl)methyl]carbamate;hydrochloride
CID 174676513
tert-butyl N-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]carbamate
CID 16740549
tert-butyl N-[(4-carbonochloridoyl-2-methoxyphenyl)methyl]carbamate
CID 166142725
tert-butyl N-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 59219171
tert-butyl N-[3-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111044730
[3-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]phenyl] propanoate
CID 139993960
tert-butyl N-[3-(2-methoxy-5-nitrophenoxy)propyl]carbamate
CID 142777700
methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-nitrobenzoate
CID 66643062
tert-butyl N-[2,3-dihydroxy-3-(2-methoxy-5-nitrophenyl)propyl]carbamate
CID 170832834
tert-butyl N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111044711

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[[amino(nitramido)methylidene]amino]-2-methoxyphenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-[[amino(nitramido)methylidene]amino]-2-methoxyphenyl]methyl]carbamate (CID 22981236) is tert-butyl N-[[5-[[amino(nitramido)methylidene]amino]-2-methoxyphenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-[[amino(nitramido)methylidene]amino]-2-methoxyphenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-[[amino(nitramido)methylidene]amino]-2-methoxyphenyl]methyl]carbamate is COc1ccc(/N=C(\N)N[N+](=O)[O-])cc1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[5-[[amino(nitramido)methylidene]amino]-2-methoxyphenyl]methyl]carbamate?
The InChIKey is KCJGQUAUAIBBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O5/c1-14(2,3)24-13(20)16-8-9-7-10(5-6-11(9)23-4)17-12(15)18-19(21)22/h5-7H,8H2,1-4H3,(H,16,20)(H3,15,17,18).
What are the key properties of tert-butyl N-[[5-[[amino(nitramido)methylidene]amino]-2-methoxyphenyl]methyl]carbamate?
tert-butyl N-[[5-[[amino(nitramido)methylidene]amino]-2-methoxyphenyl]methyl]carbamate has a molecular weight of 339.35 g/mol, XLogP of 1.45, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[[amino(nitramido)methylidene]amino]-2-methoxyphenyl]methyl]carbamate is sourced from PubChem (CID 22981236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).