4-[(3,3-dimethyloxiran-2-yl)methyl]-N,N-diethyl-3-hydroxy-5-methoxybenzamide

C17H25NO4 — CID 101144705

IUPAC4-[(3,3-dimethyloxiran-2-yl)methyl]-N,N-diethyl-3-hydroxy-5-methoxybenzamide
SMILESCCN(CC)C(=O)c1cc(O)c(CC2OC2(C)C)c(OC)c1
InChIInChI=1S/C17H25NO4/c1-6-18(7-2)16(20)11-8-13(19)12(14(9-11)21-5)10-15-17(3,4)22-15/h8-9,15,19H,6-7,10H2,1-5H3
InChIKeySMIKFYQHBRUQOF-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.60
Rot. Bonds6

About 4-[(3,3-dimethyloxiran-2-yl)methyl]-N,N-diethyl-3-hydroxy-5-methoxybenzamide

4-[(3,3-dimethyloxiran-2-yl)methyl]-N,N-diethyl-3-hydroxy-5-methoxybenzamide (PubChem CID 101144705) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 4-[(3,3-dimethyloxiran-2-yl)methyl]-N,N-diethyl-3-hydroxy-5-methoxybenzamide.

Molecular Properties

Compound Name4-[(3,3-dimethyloxiran-2-yl)methyl]-N,N-diethyl-3-hydroxy-5-methoxybenzamide
PubChem CID101144705
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name4-[(3,3-dimethyloxiran-2-yl)methyl]-N,N-diethyl-3-hydroxy-5-methoxybenzamide
SMILESCCN(CC)C(=O)c1cc(O)c(CC2OC2(C)C)c(OC)c1
InChIInChI=1S/C17H25NO4/c1-6-18(7-2)16(20)11-8-13(19)12(14(9-11)21-5)10-15-17(3,4)22-15/h8-9,15,19H,6-7,10H2,1-5H3
InChIKeySMIKFYQHBRUQOF-UHFFFAOYSA-N
XLogP2.60
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-3-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydrochromene-7-carboxamide
CID 102242812
N,N-diethyl-4-methoxy-3-methylbenzamide
CID 10353462
N-ethyl-3-hydroxy-4-methoxy-N-(oxolan-2-ylmethyl)benzamide
CID 79600203
3-amino-N,N-diethyl-4-methoxybenzamide
CID 16770695
3-[(1-amino-2-chloroethylidene)amino]-N,N-diethyl-4-hydroxy-5-methoxybenzamide
CID 169366665
N,N-diethyl-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 174184985
2-[ethyl-(3-methoxy-4-methylbenzoyl)amino]acetic acid
CID 54900774
N,N-diethyl-8-formyl-3-hydroxy-5-methoxy-2,2-dimethyl-3,4-dihydrochromene-7-carboxamide
CID 134865319
N-ethyl-5-methoxy-N-[[(3S)-oxolan-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 95127027
2-amino-N,N-diethyl-4,5-dimethoxybenzamide
CID 16776188
3-[(1-amino-2-chloroethylidene)amino]-N,N-diethyl-4,5-dimethoxybenzamide
CID 169367971
N,N-diethyl-3,5-diiodobenzamide
CID 66651843

Frequently Asked Questions

What is the IUPAC name of 4-[(3,3-dimethyloxiran-2-yl)methyl]-N,N-diethyl-3-hydroxy-5-methoxybenzamide?
The IUPAC name of 4-[(3,3-dimethyloxiran-2-yl)methyl]-N,N-diethyl-3-hydroxy-5-methoxybenzamide (CID 101144705) is 4-[(3,3-dimethyloxiran-2-yl)methyl]-N,N-diethyl-3-hydroxy-5-methoxybenzamide.
What is the SMILES notation for 4-[(3,3-dimethyloxiran-2-yl)methyl]-N,N-diethyl-3-hydroxy-5-methoxybenzamide?
The canonical SMILES for 4-[(3,3-dimethyloxiran-2-yl)methyl]-N,N-diethyl-3-hydroxy-5-methoxybenzamide is CCN(CC)C(=O)c1cc(O)c(CC2OC2(C)C)c(OC)c1.
What is the InChIKey of 4-[(3,3-dimethyloxiran-2-yl)methyl]-N,N-diethyl-3-hydroxy-5-methoxybenzamide?
The InChIKey is SMIKFYQHBRUQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-6-18(7-2)16(20)11-8-13(19)12(14(9-11)21-5)10-15-17(3,4)22-15/h8-9,15,19H,6-7,10H2,1-5H3.
What are the key properties of 4-[(3,3-dimethyloxiran-2-yl)methyl]-N,N-diethyl-3-hydroxy-5-methoxybenzamide?
4-[(3,3-dimethyloxiran-2-yl)methyl]-N,N-diethyl-3-hydroxy-5-methoxybenzamide has a molecular weight of 307.39 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3-dimethyloxiran-2-yl)methyl]-N,N-diethyl-3-hydroxy-5-methoxybenzamide is sourced from PubChem (CID 101144705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).