N-[(3-butoxyphenyl)methyl]-2,2-dimethylmorpholine-4-carboxamide

C18H28N2O3 — CID 87004150

IUPACN-[(3-butoxyphenyl)methyl]-2,2-dimethylmorpholine-4-carboxamide
SMILESCCCCOc1cccc(CNC(=O)N2CCOC(C)(C)C2)c1
InChIInChI=1S/C18H28N2O3/c1-4-5-10-22-16-8-6-7-15(12-16)13-19-17(21)20-9-11-23-18(2,3)14-20/h6-8,12H,4-5,9-11,13-14H2,1-3H3,(H,19,21)
InChIKeyUBKFEUJIXYIDFM-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.19
Rot. Bonds6

About N-[(3-butoxyphenyl)methyl]-2,2-dimethylmorpholine-4-carboxamide

N-[(3-butoxyphenyl)methyl]-2,2-dimethylmorpholine-4-carboxamide (PubChem CID 87004150) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is N-[(3-butoxyphenyl)methyl]-2,2-dimethylmorpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-butoxyphenyl)methyl]-2,2-dimethylmorpholine-4-carboxamide
PubChem CID87004150
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC NameN-[(3-butoxyphenyl)methyl]-2,2-dimethylmorpholine-4-carboxamide
SMILESCCCCOc1cccc(CNC(=O)N2CCOC(C)(C)C2)c1
InChIInChI=1S/C18H28N2O3/c1-4-5-10-22-16-8-6-7-15(12-16)13-19-17(21)20-9-11-23-18(2,3)14-20/h6-8,12H,4-5,9-11,13-14H2,1-3H3,(H,19,21)
InChIKeyUBKFEUJIXYIDFM-UHFFFAOYSA-N
XLogP3.19
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2,2-dimethylmorpholine-4-carbonyl)amino]methyl]benzoic acid
CID 61202032
1-amino-N-[(3-butoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 83326258
(2S)-2-ethyl-N-[[3-(methoxymethyl)phenyl]methyl]-2-methylmorpholine-4-carboxamide
CID 99824406
N-[(2R)-1-(3-methoxyphenyl)propan-2-yl]-2,2-dimethylmorpholine-4-carboxamide
CID 96532420
1-[3-[2-(2,2-dimethylmorpholin-4-yl)ethoxy]phenyl]-N-methylmethanamine
CID 62432960
2,2-dimethyl-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]morpholine-4-carboxamide
CID 87007188
N-ethyl-2,2-dimethylmorpholine-4-carboxamide
CID 115583911
4-benzylsulfonyl-N-[(3-propoxyphenyl)methyl]piperazine-1-carboxamide
CID 55809409
N-[(3-butoxyphenyl)methyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 55749602
methyl 1-[N-[(3-butoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111254611
(2R)-2-methyl-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]morpholine-4-carboxamide
CID 52512106
N-[(3-butoxyphenyl)methyl]-1-methylpyrazole-4-carboxamide
CID 86996111

Frequently Asked Questions

What is the IUPAC name of N-[(3-butoxyphenyl)methyl]-2,2-dimethylmorpholine-4-carboxamide?
The IUPAC name of N-[(3-butoxyphenyl)methyl]-2,2-dimethylmorpholine-4-carboxamide (CID 87004150) is N-[(3-butoxyphenyl)methyl]-2,2-dimethylmorpholine-4-carboxamide.
What is the SMILES notation for N-[(3-butoxyphenyl)methyl]-2,2-dimethylmorpholine-4-carboxamide?
The canonical SMILES for N-[(3-butoxyphenyl)methyl]-2,2-dimethylmorpholine-4-carboxamide is CCCCOc1cccc(CNC(=O)N2CCOC(C)(C)C2)c1.
What is the InChIKey of N-[(3-butoxyphenyl)methyl]-2,2-dimethylmorpholine-4-carboxamide?
The InChIKey is UBKFEUJIXYIDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-4-5-10-22-16-8-6-7-15(12-16)13-19-17(21)20-9-11-23-18(2,3)14-20/h6-8,12H,4-5,9-11,13-14H2,1-3H3,(H,19,21).
What are the key properties of N-[(3-butoxyphenyl)methyl]-2,2-dimethylmorpholine-4-carboxamide?
N-[(3-butoxyphenyl)methyl]-2,2-dimethylmorpholine-4-carboxamide has a molecular weight of 320.43 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-butoxyphenyl)methyl]-2,2-dimethylmorpholine-4-carboxamide is sourced from PubChem (CID 87004150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).