N'-(3-hydroxy-2,2,4-trimethylpentyl)-N-prop-2-ynylpropanediamide

C14H24N2O3 — CID 110017612

IUPACN'-(3-hydroxy-2,2,4-trimethylpentyl)-N-prop-2-ynylpropanediamide
SMILESC#CCNC(=O)CC(=O)NCC(C)(C)C(O)C(C)C
InChIInChI=1S/C14H24N2O3/c1-6-7-15-11(17)8-12(18)16-9-14(4,5)13(19)10(2)3/h1,10,13,19H,7-9H2,2-5H3,(H,15,17)(H,16,18)
InChIKeyQISBQTLMRTWEFE-UHFFFAOYSA-N
MW268.36 g/mol
LogP0.29
Rot. Bonds7

About N'-(3-hydroxy-2,2,4-trimethylpentyl)-N-prop-2-ynylpropanediamide

N'-(3-hydroxy-2,2,4-trimethylpentyl)-N-prop-2-ynylpropanediamide (PubChem CID 110017612) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is N'-(3-hydroxy-2,2,4-trimethylpentyl)-N-prop-2-ynylpropanediamide.

Molecular Properties

Compound NameN'-(3-hydroxy-2,2,4-trimethylpentyl)-N-prop-2-ynylpropanediamide
PubChem CID110017612
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC NameN'-(3-hydroxy-2,2,4-trimethylpentyl)-N-prop-2-ynylpropanediamide
SMILESC#CCNC(=O)CC(=O)NCC(C)(C)C(O)C(C)C
InChIInChI=1S/C14H24N2O3/c1-6-7-15-11(17)8-12(18)16-9-14(4,5)13(19)10(2)3/h1,10,13,19H,7-9H2,2-5H3,(H,15,17)(H,16,18)
InChIKeyQISBQTLMRTWEFE-UHFFFAOYSA-N
XLogP0.29
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-hydroxy-2,2,4-trimethylpentyl)-2-[methyl(propan-2-yl)amino]acetamide
CID 109380805
2-iodo-N-prop-2-ynylpropanamide
CID 64789120
1-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]-3-[(2S)-1-methylsulfanylpropan-2-yl]urea
CID 97326673
2-(1-hydroxycyclohexyl)-N-(3-hydroxy-2,2,4-trimethylpentyl)acetamide
CID 109380808
N-(3-hydroxy-2,2,4-trimethylpentyl)-2-(1,2-oxazol-3-yl)acetamide
CID 109380934
N-(3-hydroxy-2,2,4-trimethylpentyl)-4-methylcyclohexane-1-carboxamide
CID 109380746
2-[3,3-dimethylbutan-2-yl(methyl)amino]-N-prop-2-ynylacetamide
CID 112726197
N-[1-[(3-hydroxy-2,2,4-trimethylpentyl)amino]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 109380616
N-(3-hydroxy-2,2,4-trimethylpentyl)-3-pyridin-4-ylpropanamide
CID 109381247
2-(4-fluorophenoxy)-N-(3-hydroxy-2,2,4-trimethylpentyl)acetamide
CID 109380791
1-N-(3-hydroxy-2,2,4-trimethylpentyl)-4-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 109381099
N-(3-hydroxy-2,2,4-trimethylpentyl)-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 109380773

Frequently Asked Questions

What is the IUPAC name of N'-(3-hydroxy-2,2,4-trimethylpentyl)-N-prop-2-ynylpropanediamide?
The IUPAC name of N'-(3-hydroxy-2,2,4-trimethylpentyl)-N-prop-2-ynylpropanediamide (CID 110017612) is N'-(3-hydroxy-2,2,4-trimethylpentyl)-N-prop-2-ynylpropanediamide.
What is the SMILES notation for N'-(3-hydroxy-2,2,4-trimethylpentyl)-N-prop-2-ynylpropanediamide?
The canonical SMILES for N'-(3-hydroxy-2,2,4-trimethylpentyl)-N-prop-2-ynylpropanediamide is C#CCNC(=O)CC(=O)NCC(C)(C)C(O)C(C)C.
What is the InChIKey of N'-(3-hydroxy-2,2,4-trimethylpentyl)-N-prop-2-ynylpropanediamide?
The InChIKey is QISBQTLMRTWEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-6-7-15-11(17)8-12(18)16-9-14(4,5)13(19)10(2)3/h1,10,13,19H,7-9H2,2-5H3,(H,15,17)(H,16,18).
What are the key properties of N'-(3-hydroxy-2,2,4-trimethylpentyl)-N-prop-2-ynylpropanediamide?
N'-(3-hydroxy-2,2,4-trimethylpentyl)-N-prop-2-ynylpropanediamide has a molecular weight of 268.36 g/mol, XLogP of 0.29, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-hydroxy-2,2,4-trimethylpentyl)-N-prop-2-ynylpropanediamide is sourced from PubChem (CID 110017612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).