tert-butyl N-[5-[(4-ethynylbenzoyl)amino]pentyl]carbamate

C19H26N2O3 — CID 155928446

IUPACtert-butyl N-[5-[(4-ethynylbenzoyl)amino]pentyl]carbamate
SMILESC#Cc1ccc(C(=O)NCCCCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H26N2O3/c1-5-15-9-11-16(12-10-15)17(22)20-13-7-6-8-14-21-18(23)24-19(2,3)4/h1,9-12H,6-8,13-14H2,2-4H3,(H,20,22)(H,21,23)
InChIKeyALGFBQZYTDBWRS-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.09
Rot. Bonds7

About tert-butyl N-[5-[(4-ethynylbenzoyl)amino]pentyl]carbamate

tert-butyl N-[5-[(4-ethynylbenzoyl)amino]pentyl]carbamate (PubChem CID 155928446) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is tert-butyl N-[5-[(4-ethynylbenzoyl)amino]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(4-ethynylbenzoyl)amino]pentyl]carbamate
PubChem CID155928446
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Nametert-butyl N-[5-[(4-ethynylbenzoyl)amino]pentyl]carbamate
SMILESC#Cc1ccc(C(=O)NCCCCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H26N2O3/c1-5-15-9-11-16(12-10-15)17(22)20-13-7-6-8-14-21-18(23)24-19(2,3)4/h1,9-12H,6-8,13-14H2,2-4H3,(H,20,22)(H,21,23)
InChIKeyALGFBQZYTDBWRS-UHFFFAOYSA-N
XLogP3.09
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[3-[(4-hydroxybenzoyl)amino]propyl]carbamate
CID 118973665
(2S)-2-[(4-ethynylbenzoyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 87449848
tert-butyl N-[4-[(4-formamidobenzoyl)amino]butyl]carbamate
CID 166946744
tert-butyl N-[3-(pyridine-4-carbonylamino)propyl]carbamate
CID 18510355
tert-butyl N-[3-[(4-isocyanobenzoyl)amino]propyl]carbamate
CID 140808849
tert-butyl N-[3-[3-[(4-tert-butylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate
CID 108921611
tert-butyl N-[2-[(4-methoxybenzoyl)amino]ethyl]carbamate
CID 71505026
4-tert-butyl-N-[6-[(4-tert-butylbenzoyl)amino]hexyl]benzamide
CID 3415356
tert-butyl N-[3-[4-(methylcarbamoyl)anilino]propyl]carbamate
CID 103821711
tert-butyl N-[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate
CID 108921542
methyl 6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]hexanoate
CID 31840944
tert-butyl N-[4-[(3-chlorobenzoyl)amino]butyl]carbamate
CID 139824741

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(4-ethynylbenzoyl)amino]pentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[(4-ethynylbenzoyl)amino]pentyl]carbamate (CID 155928446) is tert-butyl N-[5-[(4-ethynylbenzoyl)amino]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(4-ethynylbenzoyl)amino]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(4-ethynylbenzoyl)amino]pentyl]carbamate is C#Cc1ccc(C(=O)NCCCCCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[5-[(4-ethynylbenzoyl)amino]pentyl]carbamate?
The InChIKey is ALGFBQZYTDBWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-5-15-9-11-16(12-10-15)17(22)20-13-7-6-8-14-21-18(23)24-19(2,3)4/h1,9-12H,6-8,13-14H2,2-4H3,(H,20,22)(H,21,23).
What are the key properties of tert-butyl N-[5-[(4-ethynylbenzoyl)amino]pentyl]carbamate?
tert-butyl N-[5-[(4-ethynylbenzoyl)amino]pentyl]carbamate has a molecular weight of 330.43 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(4-ethynylbenzoyl)amino]pentyl]carbamate is sourced from PubChem (CID 155928446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).