tert-butyl N-[[2-[3-(dimethylamino)propoxy]-4-ethynylphenyl]methyl]carbamate

C19H28N2O3 — CID 166458758

IUPACtert-butyl N-[[2-[3-(dimethylamino)propoxy]-4-ethynylphenyl]methyl]carbamate
SMILESC#Cc1ccc(CNC(=O)OC(C)(C)C)c(OCCCN(C)C)c1
InChIInChI=1S/C19H28N2O3/c1-7-15-9-10-16(14-20-18(22)24-19(2,3)4)17(13-15)23-12-8-11-21(5)6/h1,9-10,13H,8,11-12,14H2,2-6H3,(H,20,22)
InChIKeyIHWICQQSLANUSW-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.02
Rot. Bonds7

About tert-butyl N-[[2-[3-(dimethylamino)propoxy]-4-ethynylphenyl]methyl]carbamate

tert-butyl N-[[2-[3-(dimethylamino)propoxy]-4-ethynylphenyl]methyl]carbamate (PubChem CID 166458758) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is tert-butyl N-[[2-[3-(dimethylamino)propoxy]-4-ethynylphenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[3-(dimethylamino)propoxy]-4-ethynylphenyl]methyl]carbamate
PubChem CID166458758
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Nametert-butyl N-[[2-[3-(dimethylamino)propoxy]-4-ethynylphenyl]methyl]carbamate
SMILESC#Cc1ccc(CNC(=O)OC(C)(C)C)c(OCCCN(C)C)c1
InChIInChI=1S/C19H28N2O3/c1-7-15-9-10-16(14-20-18(22)24-19(2,3)4)17(13-15)23-12-8-11-21(5)6/h1,9-10,13H,8,11-12,14H2,2-6H3,(H,20,22)
InChIKeyIHWICQQSLANUSW-UHFFFAOYSA-N
XLogP3.02
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(4-ethynyl-2-methylphenyl)methyl]carbamate
CID 166459968
tert-butyl N-[(2-chloro-4-ethynylphenyl)methyl]carbamate
CID 166458612
tert-butyl N-[[4-cyano-2-(trifluoromethoxy)phenyl]methyl]carbamate
CID 68755510
tert-butyl N-[(4-carbonochloridoyl-2-methoxyphenyl)methyl]carbamate
CID 166142725
tert-butyl N-[(2-chloro-4-ethynyl-6-methoxyphenyl)methyl]carbamate
CID 166459712
tert-butyl N-[(6-ethynyl-1H-benzimidazol-2-yl)methyl]carbamate
CID 88874328
tert-butyl N-[5-[(4-ethynylbenzoyl)amino]pentyl]carbamate
CID 155928446
tert-butyl N-[[2-(prop-2-ynylamino)phenyl]methyl]carbamate
CID 107247229
tert-butyl N-[3-[2-(methylaminomethyl)phenoxy]propyl]carbamate
CID 123160691
tert-butyl N-[(4-methoxy-2-phenylmethoxyphenyl)methyl]carbamate
CID 68795475
4-[[2-[3-(dimethylamino)propoxy]-4-methoxyphenyl]methylamino]-4-oxobutanoic acid
CID 22681936
tert-butyl N-[(2-methoxyphenyl)methyl]carbamate;hydrochloride
CID 174676513

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[3-(dimethylamino)propoxy]-4-ethynylphenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-[3-(dimethylamino)propoxy]-4-ethynylphenyl]methyl]carbamate (CID 166458758) is tert-butyl N-[[2-[3-(dimethylamino)propoxy]-4-ethynylphenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[3-(dimethylamino)propoxy]-4-ethynylphenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-[3-(dimethylamino)propoxy]-4-ethynylphenyl]methyl]carbamate is C#Cc1ccc(CNC(=O)OC(C)(C)C)c(OCCCN(C)C)c1.
What is the InChIKey of tert-butyl N-[[2-[3-(dimethylamino)propoxy]-4-ethynylphenyl]methyl]carbamate?
The InChIKey is IHWICQQSLANUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-7-15-9-10-16(14-20-18(22)24-19(2,3)4)17(13-15)23-12-8-11-21(5)6/h1,9-10,13H,8,11-12,14H2,2-6H3,(H,20,22).
What are the key properties of tert-butyl N-[[2-[3-(dimethylamino)propoxy]-4-ethynylphenyl]methyl]carbamate?
tert-butyl N-[[2-[3-(dimethylamino)propoxy]-4-ethynylphenyl]methyl]carbamate has a molecular weight of 332.44 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[3-(dimethylamino)propoxy]-4-ethynylphenyl]methyl]carbamate is sourced from PubChem (CID 166458758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).