2-(dihydroxymethyl)-N-[2-(1-hydroxy-2,2-dimethylbutoxy)ethyl]-N-methylcyclohexane-1-carboxamide

C17H33NO5 — CID 91237011

IUPAC2-(dihydroxymethyl)-N-[2-(1-hydroxy-2,2-dimethylbutoxy)ethyl]-N-methylcyclohexane-1-carboxamide
SMILESCCC(C)(C)C(O)OCCN(C)C(=O)C1CCCCC1C(O)O
InChIInChI=1S/C17H33NO5/c1-5-17(2,3)16(22)23-11-10-18(4)14(19)12-8-6-7-9-13(12)15(20)21/h12-13,15-16,20-22H,5-11H2,1-4H3
InChIKeyPBNYCEACCGPVJW-UHFFFAOYSA-N
MW331.45 g/mol
LogP1.33
Rot. Bonds8

About 2-(dihydroxymethyl)-N-[2-(1-hydroxy-2,2-dimethylbutoxy)ethyl]-N-methylcyclohexane-1-carboxamide

2-(dihydroxymethyl)-N-[2-(1-hydroxy-2,2-dimethylbutoxy)ethyl]-N-methylcyclohexane-1-carboxamide (PubChem CID 91237011) has the molecular formula C17H33NO5 and a molecular weight of 331.45 g/mol. Its IUPAC name is 2-(dihydroxymethyl)-N-[2-(1-hydroxy-2,2-dimethylbutoxy)ethyl]-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name2-(dihydroxymethyl)-N-[2-(1-hydroxy-2,2-dimethylbutoxy)ethyl]-N-methylcyclohexane-1-carboxamide
PubChem CID91237011
Molecular FormulaC17H33NO5
Molecular Weight331.45 g/mol
Exact Mass331.24
IUPAC Name2-(dihydroxymethyl)-N-[2-(1-hydroxy-2,2-dimethylbutoxy)ethyl]-N-methylcyclohexane-1-carboxamide
SMILESCCC(C)(C)C(O)OCCN(C)C(=O)C1CCCCC1C(O)O
InChIInChI=1S/C17H33NO5/c1-5-17(2,3)16(22)23-11-10-18(4)14(19)12-8-6-7-9-13(12)15(20)21/h12-13,15-16,20-22H,5-11H2,1-4H3
InChIKeyPBNYCEACCGPVJW-UHFFFAOYSA-N
XLogP1.33
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.45
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[2-ethoxyethyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 81059586
3-amino-N,2-dimethyl-N-(2-propan-2-yloxyethyl)cyclohexane-1-carboxamide
CID 81074150
2-(3-methoxy-2,2-dimethylpropyl)-N-methyl-N-propylcyclohexane-1-carboxamide
CID 155129940
cis-(1R,2S)-2-amino-N-methyl-N-propylcycloheptane-1-carboxamide
CID 97051119
N-(2-aminoethyl)-N-methyl-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 104621885
cis-(1S,2R)-2-[3-methoxypropyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 94912240
cis-(1R,2S)-N-[3-(dimethylamino)propyl]-2-(2,2-dimethylpropanoyl)-N-methylcyclohexane-1-carboxamide
CID 58165950
cis-(1S,2R)-2-[methyl(2-methylbutan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 114092372
N-methyl-N-(2-propan-2-yloxyethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 81055923
N-methyl-N-(2-propan-2-yloxyethyl)pyrrolidine-2-carboxamide
CID 80710136
2-amino-N-[2-(4-bromophenoxy)ethyl]-N-methylcyclopentane-1-carboxamide
CID 64823580
2-[methyl(3,3,3-trifluoropropyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103978888

Frequently Asked Questions

What is the IUPAC name of 2-(dihydroxymethyl)-N-[2-(1-hydroxy-2,2-dimethylbutoxy)ethyl]-N-methylcyclohexane-1-carboxamide?
The IUPAC name of 2-(dihydroxymethyl)-N-[2-(1-hydroxy-2,2-dimethylbutoxy)ethyl]-N-methylcyclohexane-1-carboxamide (CID 91237011) is 2-(dihydroxymethyl)-N-[2-(1-hydroxy-2,2-dimethylbutoxy)ethyl]-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 2-(dihydroxymethyl)-N-[2-(1-hydroxy-2,2-dimethylbutoxy)ethyl]-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for 2-(dihydroxymethyl)-N-[2-(1-hydroxy-2,2-dimethylbutoxy)ethyl]-N-methylcyclohexane-1-carboxamide is CCC(C)(C)C(O)OCCN(C)C(=O)C1CCCCC1C(O)O.
What is the InChIKey of 2-(dihydroxymethyl)-N-[2-(1-hydroxy-2,2-dimethylbutoxy)ethyl]-N-methylcyclohexane-1-carboxamide?
The InChIKey is PBNYCEACCGPVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO5/c1-5-17(2,3)16(22)23-11-10-18(4)14(19)12-8-6-7-9-13(12)15(20)21/h12-13,15-16,20-22H,5-11H2,1-4H3.
What are the key properties of 2-(dihydroxymethyl)-N-[2-(1-hydroxy-2,2-dimethylbutoxy)ethyl]-N-methylcyclohexane-1-carboxamide?
2-(dihydroxymethyl)-N-[2-(1-hydroxy-2,2-dimethylbutoxy)ethyl]-N-methylcyclohexane-1-carboxamide has a molecular weight of 331.45 g/mol, XLogP of 1.33, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dihydroxymethyl)-N-[2-(1-hydroxy-2,2-dimethylbutoxy)ethyl]-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 91237011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).