tert-butyl N-[[4-(N'-methoxycarbamimidoyl)-2,6-dimethylphenyl]methyl]carbamate

C16H25N3O3 — CID 154502422

IUPACtert-butyl N-[[4-(N'-methoxycarbamimidoyl)-2,6-dimethylphenyl]methyl]carbamate
SMILESCON=C(N)c1cc(C)c(CNC(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C16H25N3O3/c1-10-7-12(14(17)19-21-6)8-11(2)13(10)9-18-15(20)22-16(3,4)5/h7-8H,9H2,1-6H3,(H2,17,19)(H,18,20)
InChIKeyKAWJDQHWXCPLSB-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.59
Rot. Bonds4

About tert-butyl N-[[4-(N'-methoxycarbamimidoyl)-2,6-dimethylphenyl]methyl]carbamate

tert-butyl N-[[4-(N'-methoxycarbamimidoyl)-2,6-dimethylphenyl]methyl]carbamate (PubChem CID 154502422) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is tert-butyl N-[[4-(N'-methoxycarbamimidoyl)-2,6-dimethylphenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(N'-methoxycarbamimidoyl)-2,6-dimethylphenyl]methyl]carbamate
PubChem CID154502422
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Nametert-butyl N-[[4-(N'-methoxycarbamimidoyl)-2,6-dimethylphenyl]methyl]carbamate
SMILESCON=C(N)c1cc(C)c(CNC(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C16H25N3O3/c1-10-7-12(14(17)19-21-6)8-11(2)13(10)9-18-15(20)22-16(3,4)5/h7-8H,9H2,1-6H3,(H2,17,19)(H,18,20)
InChIKeyKAWJDQHWXCPLSB-UHFFFAOYSA-N
XLogP2.59
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[2,6-difluoro-4-[N'-(2-trimethylsilylethyl)carbamimidoyl]phenyl]methyl]carbamate
CID 11406511
tert-butyl N-[[3-(N'-hydroxycarbamimidoyl)-5-methoxyphenyl]methyl]carbamate
CID 158797970
tert-butyl N-[[3-[(Z)-N'-hydroxycarbamimidoyl]-5-methoxyphenyl]methyl]carbamate
CID 153291786
tert-butyl N-[[2,4,6-trimethoxy-3,5-bis[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 102224062
tert-butyl N-[[5-(aminomethyl)-6-methoxy-4-methyl-2-pyridinyl]methyl]carbamate
CID 67951653
2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]terephthalic acid
CID 118136708
tert-butyl N-[2-methyl-2-[(2,4,6-trimethylphenyl)methylamino]propyl]carbamate
CID 107249252
[(Z)-[amino-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]thiophen-3-yl]methylidene]amino] acetate
CID 169197786
tert-butyl N-[[2-ethyl-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]carbamate
CID 177190590
4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,5-dimethylbenzoic acid
CID 22147665
tert-butyl N-[[3,5-difluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]carbamate
CID 170745991
4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,5-dimethylbenzoic acid
CID 58631279

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(N'-methoxycarbamimidoyl)-2,6-dimethylphenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(N'-methoxycarbamimidoyl)-2,6-dimethylphenyl]methyl]carbamate (CID 154502422) is tert-butyl N-[[4-(N'-methoxycarbamimidoyl)-2,6-dimethylphenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(N'-methoxycarbamimidoyl)-2,6-dimethylphenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(N'-methoxycarbamimidoyl)-2,6-dimethylphenyl]methyl]carbamate is CON=C(N)c1cc(C)c(CNC(=O)OC(C)(C)C)c(C)c1.
What is the InChIKey of tert-butyl N-[[4-(N'-methoxycarbamimidoyl)-2,6-dimethylphenyl]methyl]carbamate?
The InChIKey is KAWJDQHWXCPLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-10-7-12(14(17)19-21-6)8-11(2)13(10)9-18-15(20)22-16(3,4)5/h7-8H,9H2,1-6H3,(H2,17,19)(H,18,20).
What are the key properties of tert-butyl N-[[4-(N'-methoxycarbamimidoyl)-2,6-dimethylphenyl]methyl]carbamate?
tert-butyl N-[[4-(N'-methoxycarbamimidoyl)-2,6-dimethylphenyl]methyl]carbamate has a molecular weight of 307.39 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(N'-methoxycarbamimidoyl)-2,6-dimethylphenyl]methyl]carbamate is sourced from PubChem (CID 154502422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).