N-(1,2,2,2-tetrabutoxyethyl)prop-2-ynamide

C21H39NO5 — CID 140535330

IUPACN-(1,2,2,2-tetrabutoxyethyl)prop-2-ynamide
SMILESC#CC(=O)NC(OCCCC)C(OCCCC)(OCCCC)OCCCC
InChIInChI=1S/C21H39NO5/c1-6-11-15-24-20(22-19(23)10-5)21(25-16-12-7-2,26-17-13-8-3)27-18-14-9-4/h5,20H,6-9,11-18H2,1-4H3,(H,22,23)
InChIKeyXKCPBRMJYIMMOM-UHFFFAOYSA-N
MW385.55 g/mol
LogP3.98
Rot. Bonds18

About N-(1,2,2,2-tetrabutoxyethyl)prop-2-ynamide

N-(1,2,2,2-tetrabutoxyethyl)prop-2-ynamide (PubChem CID 140535330) has the molecular formula C21H39NO5 and a molecular weight of 385.55 g/mol. Its IUPAC name is N-(1,2,2,2-tetrabutoxyethyl)prop-2-ynamide.

Molecular Properties

Compound NameN-(1,2,2,2-tetrabutoxyethyl)prop-2-ynamide
PubChem CID140535330
Molecular FormulaC21H39NO5
Molecular Weight385.55 g/mol
Exact Mass385.28
IUPAC NameN-(1,2,2,2-tetrabutoxyethyl)prop-2-ynamide
SMILESC#CC(=O)NC(OCCCC)C(OCCCC)(OCCCC)OCCCC
InChIInChI=1S/C21H39NO5/c1-6-11-15-24-20(22-19(23)10-5)21(25-16-12-7-2,26-17-13-8-3)27-18-14-9-4/h5,20H,6-9,11-18H2,1-4H3,(H,22,23)
InChIKeyXKCPBRMJYIMMOM-UHFFFAOYSA-N
XLogP3.98
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-butoxy-2,2,2-trichloroethyl]-3-methylbutanamide
CID 2302557
(2S)-2-(prop-2-ynoylamino)hexanoic acid
CID 107144636
1,1,3,3-tetrabutoxypropan-2-one
CID 546234
3-methyl-N-[(1S)-2,2,2-trichloro-1-pentoxyethyl]butanamide
CID 2313010
bis(2,2,3-tributoxybutanedioate);zirconium(4+)
CID 157401809
N-(dibutoxymethyl)-2-methylprop-2-enamide
CID 91873110
1,1,2-tributoxyoctyl dihydrogen phosphate
CID 87576353
1-butoxypropyl methyl carbonate
CID 87247964
1,1-dibutoxypentane-2,4-dione
CID 57169461
butyl 2-butoxy-2,2-bis(sulfanyl)acetate
CID 141383867
oxo-prop-2-enoyl-(1,2,2,2-tetraoctoxyethyl)phosphanium
CID 151620697
tris(1,1,2-tributoxyoctyl) phosphate
CID 87576352

Frequently Asked Questions

What is the IUPAC name of N-(1,2,2,2-tetrabutoxyethyl)prop-2-ynamide?
The IUPAC name of N-(1,2,2,2-tetrabutoxyethyl)prop-2-ynamide (CID 140535330) is N-(1,2,2,2-tetrabutoxyethyl)prop-2-ynamide.
What is the SMILES notation for N-(1,2,2,2-tetrabutoxyethyl)prop-2-ynamide?
The canonical SMILES for N-(1,2,2,2-tetrabutoxyethyl)prop-2-ynamide is C#CC(=O)NC(OCCCC)C(OCCCC)(OCCCC)OCCCC.
What is the InChIKey of N-(1,2,2,2-tetrabutoxyethyl)prop-2-ynamide?
The InChIKey is XKCPBRMJYIMMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO5/c1-6-11-15-24-20(22-19(23)10-5)21(25-16-12-7-2,26-17-13-8-3)27-18-14-9-4/h5,20H,6-9,11-18H2,1-4H3,(H,22,23).
What are the key properties of N-(1,2,2,2-tetrabutoxyethyl)prop-2-ynamide?
N-(1,2,2,2-tetrabutoxyethyl)prop-2-ynamide has a molecular weight of 385.55 g/mol, XLogP of 3.98, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2,2,2-tetrabutoxyethyl)prop-2-ynamide is sourced from PubChem (CID 140535330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).