4-(aminomethyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyloxane-4-carboxamide

C18H27N3O3 — CID 120918602

IUPAC4-(aminomethyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyloxane-4-carboxamide
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)C1(CN)CCOCC1
InChIInChI=1S/C18H27N3O3/c1-13-5-4-6-14(2)16(13)20-15(22)11-21(3)17(23)18(12-19)7-9-24-10-8-18/h4-6H,7-12,19H2,1-3H3,(H,20,22)
InChIKeyWMYABFLKYRUQAI-UHFFFAOYSA-N
MW333.43 g/mol
LogP1.46
Rot. Bonds5

About 4-(aminomethyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyloxane-4-carboxamide

4-(aminomethyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyloxane-4-carboxamide (PubChem CID 120918602) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyloxane-4-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyloxane-4-carboxamide
PubChem CID120918602
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name4-(aminomethyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyloxane-4-carboxamide
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)C1(CN)CCOCC1
InChIInChI=1S/C18H27N3O3/c1-13-5-4-6-14(2)16(13)20-15(22)11-21(3)17(23)18(12-19)7-9-24-10-8-18/h4-6H,7-12,19H2,1-3H3,(H,20,22)
InChIKeyWMYABFLKYRUQAI-UHFFFAOYSA-N
XLogP1.46
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-N-[2-(tert-butylamino)-2-oxoethyl]-N-methyloxane-4-carboxamide
CID 115439195
4-amino-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylbutanamide
CID 119267877
4-(aminomethyl)-N-[(2,4-dimethylphenyl)methyl]-N-methyloxane-4-carboxamide
CID 115439217
4-(aminomethyl)-N-methyl-N-[(4-methylphenyl)methyl]oxane-4-carboxamide;hydrochloride
CID 120918448
4-amino-N-(2-anilino-2-oxoethyl)-N-methyloxane-4-carboxamide
CID 115294277
4-(aminomethyl)-N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]oxane-4-carboxamide
CID 120941701
4-(aminomethyl)-N-[(3-chlorophenyl)methyl]-N-methyloxane-4-carboxamide;hydrochloride
CID 120918657
1-[4-(aminomethyl)oxan-4-yl]-2-(2,6-dimethylphenyl)ethanone
CID 116603088
cis-(1R,2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N,2-dimethylcyclopropane-1-carboxamide
CID 2650123
4-(aminomethyl)-N-methyl-N-phenyloxane-4-carboxamide;hydrochloride
CID 120916942
1-amino-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]cyclopentane-1-carboxamide
CID 119291391
2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-6-methylbenzoic acid
CID 115439600

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyloxane-4-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyloxane-4-carboxamide (CID 120918602) is 4-(aminomethyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyloxane-4-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyloxane-4-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyloxane-4-carboxamide is Cc1cccc(C)c1NC(=O)CN(C)C(=O)C1(CN)CCOCC1.
What is the InChIKey of 4-(aminomethyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyloxane-4-carboxamide?
The InChIKey is WMYABFLKYRUQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-13-5-4-6-14(2)16(13)20-15(22)11-21(3)17(23)18(12-19)7-9-24-10-8-18/h4-6H,7-12,19H2,1-3H3,(H,20,22).
What are the key properties of 4-(aminomethyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyloxane-4-carboxamide?
4-(aminomethyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyloxane-4-carboxamide has a molecular weight of 333.43 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyloxane-4-carboxamide is sourced from PubChem (CID 120918602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).