tert-butyl N-[[4-tert-butyl-3-(methylcarbamoyl)phenyl]methylamino]carbamate

C18H29N3O3 — CID 91520984

IUPACtert-butyl N-[[4-tert-butyl-3-(methylcarbamoyl)phenyl]methylamino]carbamate
SMILESCNC(=O)c1cc(CNNC(=O)OC(C)(C)C)ccc1C(C)(C)C
InChIInChI=1S/C18H29N3O3/c1-17(2,3)14-9-8-12(10-13(14)15(22)19-7)11-20-21-16(23)24-18(4,5)6/h8-10,20H,11H2,1-7H3,(H,19,22)(H,21,23)
InChIKeyIDULNMXQZWHZJE-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.87
Rot. Bonds4

About tert-butyl N-[[4-tert-butyl-3-(methylcarbamoyl)phenyl]methylamino]carbamate

tert-butyl N-[[4-tert-butyl-3-(methylcarbamoyl)phenyl]methylamino]carbamate (PubChem CID 91520984) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is tert-butyl N-[[4-tert-butyl-3-(methylcarbamoyl)phenyl]methylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-tert-butyl-3-(methylcarbamoyl)phenyl]methylamino]carbamate
PubChem CID91520984
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Nametert-butyl N-[[4-tert-butyl-3-(methylcarbamoyl)phenyl]methylamino]carbamate
SMILESCNC(=O)c1cc(CNNC(=O)OC(C)(C)C)ccc1C(C)(C)C
InChIInChI=1S/C18H29N3O3/c1-17(2,3)14-9-8-12(10-13(14)15(22)19-7)11-20-21-16(23)24-18(4,5)6/h8-10,20H,11H2,1-7H3,(H,19,22)(H,21,23)
InChIKeyIDULNMXQZWHZJE-UHFFFAOYSA-N
XLogP2.87
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 130517937
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CID 171562251
tert-butyl N-[(3,4,5-trimethoxyphenyl)methylamino]carbamate
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tert-butyl N-[(5-bromothiophen-3-yl)methylamino]carbamate
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tert-butyl N-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]carbamate
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tert-butyl N-(2-benzylhydrazinyl)carbamate
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[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl N-methylcarbamate
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tert-butyl N-[4-iodo-2-(methylcarbamoyl)phenyl]carbamate
CID 176806470
tert-butyl N-[(5-chloro-2-fluorophenyl)methylamino]carbamate
CID 107237313
methyl N-[(3-tert-butyl-4-methoxyphenyl)methyl]carbamate
CID 110780471
2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 77230394

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-tert-butyl-3-(methylcarbamoyl)phenyl]methylamino]carbamate?
The IUPAC name of tert-butyl N-[[4-tert-butyl-3-(methylcarbamoyl)phenyl]methylamino]carbamate (CID 91520984) is tert-butyl N-[[4-tert-butyl-3-(methylcarbamoyl)phenyl]methylamino]carbamate.
What is the SMILES notation for tert-butyl N-[[4-tert-butyl-3-(methylcarbamoyl)phenyl]methylamino]carbamate?
The canonical SMILES for tert-butyl N-[[4-tert-butyl-3-(methylcarbamoyl)phenyl]methylamino]carbamate is CNC(=O)c1cc(CNNC(=O)OC(C)(C)C)ccc1C(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-tert-butyl-3-(methylcarbamoyl)phenyl]methylamino]carbamate?
The InChIKey is IDULNMXQZWHZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-17(2,3)14-9-8-12(10-13(14)15(22)19-7)11-20-21-16(23)24-18(4,5)6/h8-10,20H,11H2,1-7H3,(H,19,22)(H,21,23).
What are the key properties of tert-butyl N-[[4-tert-butyl-3-(methylcarbamoyl)phenyl]methylamino]carbamate?
tert-butyl N-[[4-tert-butyl-3-(methylcarbamoyl)phenyl]methylamino]carbamate has a molecular weight of 335.45 g/mol, XLogP of 2.87, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-tert-butyl-3-(methylcarbamoyl)phenyl]methylamino]carbamate is sourced from PubChem (CID 91520984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).