ethyl 4-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-3-hydroxybutanoate

C16H32N2O3 — CID 103243157

IUPACethyl 4-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)CNCC1(N(C)C)CCCC(C)C1
InChIInChI=1S/C16H32N2O3/c1-5-21-15(20)9-14(19)11-17-12-16(18(3)4)8-6-7-13(2)10-16/h13-14,17,19H,5-12H2,1-4H3
InChIKeyNWJYSGWXFGRNDS-UHFFFAOYSA-N
MW300.44 g/mol
LogP1.40
Rot. Bonds8

About ethyl 4-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-3-hydroxybutanoate

ethyl 4-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-3-hydroxybutanoate (PubChem CID 103243157) has the molecular formula C16H32N2O3 and a molecular weight of 300.44 g/mol. Its IUPAC name is ethyl 4-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-3-hydroxybutanoate
PubChem CID103243157
Molecular FormulaC16H32N2O3
Molecular Weight300.44 g/mol
Exact Mass300.24
IUPAC Nameethyl 4-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)CNCC1(N(C)C)CCCC(C)C1
InChIInChI=1S/C16H32N2O3/c1-5-21-15(20)9-14(19)11-17-12-16(18(3)4)8-6-7-13(2)10-16/h13-14,17,19H,5-12H2,1-4H3
InChIKeyNWJYSGWXFGRNDS-UHFFFAOYSA-N
XLogP1.40
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-N,N-diethylacetamide
CID 61212680
methyl 3-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]butanoate
CID 61212301
ethyl 3-hydroxy-4-[(1-hydroxycycloheptyl)methylamino]butanoate
CID 103253206
tert-butyl 2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]acetate
CID 61212863
3-amino-N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]butanamide
CID 61210809
(2S)-2-amino-N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-methylpentanamide
CID 61211747
3-(aminomethyl)-N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]pentanamide
CID 81086937
2-amino-N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-2-methylpropanamide;dihydrochloride
CID 119861051
N,N,3-trimethyl-1-[(2-propan-2-yloxyethylamino)methyl]cyclohexan-1-amine
CID 54957909
(2S)-2-amino-N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-methylbutanamide
CID 61211559
3-amino-N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-2-methylpropanamide
CID 62668555
1-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-3-(1-hydroxypentan-3-yl)urea
CID 111454746

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-3-hydroxybutanoate?
The IUPAC name of ethyl 4-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-3-hydroxybutanoate (CID 103243157) is ethyl 4-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-3-hydroxybutanoate.
What is the SMILES notation for ethyl 4-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-3-hydroxybutanoate?
The canonical SMILES for ethyl 4-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-3-hydroxybutanoate is CCOC(=O)CC(O)CNCC1(N(C)C)CCCC(C)C1.
What is the InChIKey of ethyl 4-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-3-hydroxybutanoate?
The InChIKey is NWJYSGWXFGRNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O3/c1-5-21-15(20)9-14(19)11-17-12-16(18(3)4)8-6-7-13(2)10-16/h13-14,17,19H,5-12H2,1-4H3.
What are the key properties of ethyl 4-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-3-hydroxybutanoate?
ethyl 4-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-3-hydroxybutanoate has a molecular weight of 300.44 g/mol, XLogP of 1.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-3-hydroxybutanoate is sourced from PubChem (CID 103243157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).