4-(aminomethyl)-N-[2-(2,2-dimethylpropanoylamino)ethyl]oxane-4-carboxamide;hydrochloride

C14H28ClN3O3 — CID 120929562

IUPAC4-(aminomethyl)-N-[2-(2,2-dimethylpropanoylamino)ethyl]oxane-4-carboxamide;hydrochloride
SMILESCC(C)(C)C(=O)NCCNC(=O)C1(CN)CCOCC1.Cl
InChIInChI=1S/C14H27N3O3.ClH/c1-13(2,3)11(18)16-6-7-17-12(19)14(10-15)4-8-20-9-5-14;/h4-10,15H2,1-3H3,(H,16,18)(H,17,19);1H
InChIKeyRWCYVUGPZAWFDS-UHFFFAOYSA-N
MW321.85 g/mol
LogP0.44
Rot. Bonds5

About 4-(aminomethyl)-N-[2-(2,2-dimethylpropanoylamino)ethyl]oxane-4-carboxamide;hydrochloride

4-(aminomethyl)-N-[2-(2,2-dimethylpropanoylamino)ethyl]oxane-4-carboxamide;hydrochloride (PubChem CID 120929562) has the molecular formula C14H28ClN3O3 and a molecular weight of 321.85 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[2-(2,2-dimethylpropanoylamino)ethyl]oxane-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-N-[2-(2,2-dimethylpropanoylamino)ethyl]oxane-4-carboxamide;hydrochloride
PubChem CID120929562
Molecular FormulaC14H28ClN3O3
Molecular Weight321.85 g/mol
Exact Mass321.18
IUPAC Name4-(aminomethyl)-N-[2-(2,2-dimethylpropanoylamino)ethyl]oxane-4-carboxamide;hydrochloride
SMILESCC(C)(C)C(=O)NCCNC(=O)C1(CN)CCOCC1.Cl
InChIInChI=1S/C14H27N3O3.ClH/c1-13(2,3)11(18)16-6-7-17-12(19)14(10-15)4-8-20-9-5-14;/h4-10,15H2,1-3H3,(H,16,18)(H,17,19);1H
InChIKeyRWCYVUGPZAWFDS-UHFFFAOYSA-N
XLogP0.44
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-N-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]oxane-4-carboxamide
CID 106275847
4-(aminomethyl)-N-[2-[cyclopropyl(methyl)amino]ethyl]oxane-4-carboxamide;dihydrochloride
CID 120940109
4-(aminomethyl)-N-[2-[ethyl(propyl)amino]ethyl]oxane-4-carboxamide;dihydrochloride
CID 120942541
4-(aminomethyl)-N-(3-methylsulfanylbutyl)oxane-4-carboxamide
CID 113493999
4-(aminomethyl)-N-(2-piperidin-1-ylethyl)oxane-4-carboxamide;dihydrochloride
CID 120938295
4-(aminomethyl)-N-(2-methyl-2-morpholin-4-ylpropyl)oxane-4-carboxamide
CID 115439421
4-(aminomethyl)-N-(3-methylpentan-3-yl)oxane-4-carboxamide
CID 114174162
(2S)-4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-hydroxybutanoic acid
CID 107836511
4-(aminomethyl)-N-[2-(cyclopropylmethoxy)ethyl]oxane-4-carboxamide
CID 114097725
4-(aminomethyl)oxane-4-carbohydrazide
CID 115439594
4-(aminomethyl)-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]oxane-4-carboxamide;hydrochloride
CID 120921353
4-(aminomethyl)-N-(3-ethyl-2-hydroxypentyl)oxane-4-carboxamide;hydrochloride
CID 120932439

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[2-(2,2-dimethylpropanoylamino)ethyl]oxane-4-carboxamide;hydrochloride?
The IUPAC name of 4-(aminomethyl)-N-[2-(2,2-dimethylpropanoylamino)ethyl]oxane-4-carboxamide;hydrochloride (CID 120929562) is 4-(aminomethyl)-N-[2-(2,2-dimethylpropanoylamino)ethyl]oxane-4-carboxamide;hydrochloride.
What is the SMILES notation for 4-(aminomethyl)-N-[2-(2,2-dimethylpropanoylamino)ethyl]oxane-4-carboxamide;hydrochloride?
The canonical SMILES for 4-(aminomethyl)-N-[2-(2,2-dimethylpropanoylamino)ethyl]oxane-4-carboxamide;hydrochloride is CC(C)(C)C(=O)NCCNC(=O)C1(CN)CCOCC1.Cl.
What is the InChIKey of 4-(aminomethyl)-N-[2-(2,2-dimethylpropanoylamino)ethyl]oxane-4-carboxamide;hydrochloride?
The InChIKey is RWCYVUGPZAWFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O3.ClH/c1-13(2,3)11(18)16-6-7-17-12(19)14(10-15)4-8-20-9-5-14;/h4-10,15H2,1-3H3,(H,16,18)(H,17,19);1H.
What are the key properties of 4-(aminomethyl)-N-[2-(2,2-dimethylpropanoylamino)ethyl]oxane-4-carboxamide;hydrochloride?
4-(aminomethyl)-N-[2-(2,2-dimethylpropanoylamino)ethyl]oxane-4-carboxamide;hydrochloride has a molecular weight of 321.85 g/mol, XLogP of 0.44, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[2-(2,2-dimethylpropanoylamino)ethyl]oxane-4-carboxamide;hydrochloride is sourced from PubChem (CID 120929562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).