tert-butyl N-[2-[(3,5-dimethoxy-4-prop-2-ynoxybenzoyl)amino]ethyl]carbamate

C19H26N2O6 — CID 175868125

IUPACtert-butyl N-[2-[(3,5-dimethoxy-4-prop-2-ynoxybenzoyl)amino]ethyl]carbamate
SMILESC#CCOc1c(OC)cc(C(=O)NCCNC(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C19H26N2O6/c1-7-10-26-16-14(24-5)11-13(12-15(16)25-6)17(22)20-8-9-21-18(23)27-19(2,3)4/h1,11-12H,8-10H2,2-6H3,(H,20,22)(H,21,23)
InChIKeyNCKNUCODGSNTCK-UHFFFAOYSA-N
MW378.43 g/mol
LogP1.97
Rot. Bonds8

About tert-butyl N-[2-[(3,5-dimethoxy-4-prop-2-ynoxybenzoyl)amino]ethyl]carbamate

tert-butyl N-[2-[(3,5-dimethoxy-4-prop-2-ynoxybenzoyl)amino]ethyl]carbamate (PubChem CID 175868125) has the molecular formula C19H26N2O6 and a molecular weight of 378.43 g/mol. Its IUPAC name is tert-butyl N-[2-[(3,5-dimethoxy-4-prop-2-ynoxybenzoyl)amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3,5-dimethoxy-4-prop-2-ynoxybenzoyl)amino]ethyl]carbamate
PubChem CID175868125
Molecular FormulaC19H26N2O6
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Nametert-butyl N-[2-[(3,5-dimethoxy-4-prop-2-ynoxybenzoyl)amino]ethyl]carbamate
SMILESC#CCOc1c(OC)cc(C(=O)NCCNC(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C19H26N2O6/c1-7-10-26-16-14(24-5)11-13(12-15(16)25-6)17(22)20-8-9-21-18(23)27-19(2,3)4/h1,11-12H,8-10H2,2-6H3,(H,20,22)(H,21,23)
InChIKeyNCKNUCODGSNTCK-UHFFFAOYSA-N
XLogP1.97
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-oxo-2-[2-[(3,4,5-trimethoxybenzoyl)amino]ethylamino]ethyl]carbamate
CID 108916210
methyl N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]carbamate
CID 108570777
N-(cyclohexylmethyl)-3,5-dimethoxy-4-prop-2-ynoxybenzamide
CID 57445670
tert-butyl N-[2-[[3-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]benzoyl]amino]ethyl]carbamate
CID 144646246
tert-butyl N-[2-[(3,5-dichlorobenzoyl)amino]ethyl]carbamate
CID 52778263
tert-butyl N-[2-[(4-methoxybenzoyl)amino]ethyl]carbamate
CID 71505026
tert-butyl N-[4-oxo-4-(3,4,5-trimethoxyphenyl)but-2-ynyl]carbamate
CID 91310653
tert-butyl N-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]carbamate
CID 52778261
methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3,5-bis(prop-2-ynoxy)benzoate
CID 164789152
2-methylpropyl N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]carbamate
CID 108570771
tert-butyl N-[2-oxo-2-[4-[(3,4,5-trimethoxybenzoyl)amino]anilino]ethyl]carbamate
CID 108916894
3-(hydroxymethyl)-5-methoxy-4-prop-2-ynoxybenzoic acid
CID 89081793

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3,5-dimethoxy-4-prop-2-ynoxybenzoyl)amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(3,5-dimethoxy-4-prop-2-ynoxybenzoyl)amino]ethyl]carbamate (CID 175868125) is tert-butyl N-[2-[(3,5-dimethoxy-4-prop-2-ynoxybenzoyl)amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(3,5-dimethoxy-4-prop-2-ynoxybenzoyl)amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(3,5-dimethoxy-4-prop-2-ynoxybenzoyl)amino]ethyl]carbamate is C#CCOc1c(OC)cc(C(=O)NCCNC(=O)OC(C)(C)C)cc1OC.
What is the InChIKey of tert-butyl N-[2-[(3,5-dimethoxy-4-prop-2-ynoxybenzoyl)amino]ethyl]carbamate?
The InChIKey is NCKNUCODGSNTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O6/c1-7-10-26-16-14(24-5)11-13(12-15(16)25-6)17(22)20-8-9-21-18(23)27-19(2,3)4/h1,11-12H,8-10H2,2-6H3,(H,20,22)(H,21,23).
What are the key properties of tert-butyl N-[2-[(3,5-dimethoxy-4-prop-2-ynoxybenzoyl)amino]ethyl]carbamate?
tert-butyl N-[2-[(3,5-dimethoxy-4-prop-2-ynoxybenzoyl)amino]ethyl]carbamate has a molecular weight of 378.43 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3,5-dimethoxy-4-prop-2-ynoxybenzoyl)amino]ethyl]carbamate is sourced from PubChem (CID 175868125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).