4-[[[(1R,3R,4S)-4-hydroxy-3-methoxycyclohexanecarbonyl]amino]methyl]-N,N-dimethylbenzamide

C18H26N2O4 — CID 135094441

IUPAC4-[[[(1R,3R,4S)-4-hydroxy-3-methoxycyclohexanecarbonyl]amino]methyl]-N,N-dimethylbenzamide
SMILESCO[C@@H]1C[C@H](C(=O)NCc2ccc(C(=O)N(C)C)cc2)CC[C@@H]1O
InChIInChI=1S/C18H26N2O4/c1-20(2)18(23)13-6-4-12(5-7-13)11-19-17(22)14-8-9-15(21)16(10-14)24-3/h4-7,14-16,21H,8-11H2,1-3H3,(H,19,22)/t14-,15+,16-/m1/s1
InChIKeyOYEPTVHTJPRKQV-OWCLPIDISA-N
MW334.42 g/mol
LogP1.18
Rot. Bonds5

About 4-[[[(1R,3R,4S)-4-hydroxy-3-methoxycyclohexanecarbonyl]amino]methyl]-N,N-dimethylbenzamide

4-[[[(1R,3R,4S)-4-hydroxy-3-methoxycyclohexanecarbonyl]amino]methyl]-N,N-dimethylbenzamide (PubChem CID 135094441) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-[[[(1R,3R,4S)-4-hydroxy-3-methoxycyclohexanecarbonyl]amino]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[[(1R,3R,4S)-4-hydroxy-3-methoxycyclohexanecarbonyl]amino]methyl]-N,N-dimethylbenzamide
PubChem CID135094441
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name4-[[[(1R,3R,4S)-4-hydroxy-3-methoxycyclohexanecarbonyl]amino]methyl]-N,N-dimethylbenzamide
SMILESCO[C@@H]1C[C@H](C(=O)NCc2ccc(C(=O)N(C)C)cc2)CC[C@@H]1O
InChIInChI=1S/C18H26N2O4/c1-20(2)18(23)13-6-4-12(5-7-13)11-19-17(22)14-8-9-15(21)16(10-14)24-3/h4-7,14-16,21H,8-11H2,1-3H3,(H,19,22)/t14-,15+,16-/m1/s1
InChIKeyOYEPTVHTJPRKQV-OWCLPIDISA-N
XLogP1.18
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(1R,3R,4S)-4-hydroxy-3-methoxycyclohexanecarbonyl]amino]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[[(1R,3R,4S)-4-hydroxy-3-methoxycyclohexanecarbonyl]amino]methyl]-N,N-dimethylbenzamide (CID 135094441) is 4-[[[(1R,3R,4S)-4-hydroxy-3-methoxycyclohexanecarbonyl]amino]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[[(1R,3R,4S)-4-hydroxy-3-methoxycyclohexanecarbonyl]amino]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[[(1R,3R,4S)-4-hydroxy-3-methoxycyclohexanecarbonyl]amino]methyl]-N,N-dimethylbenzamide is CO[C@@H]1C[C@H](C(=O)NCc2ccc(C(=O)N(C)C)cc2)CC[C@@H]1O.
What is the InChIKey of 4-[[[(1R,3R,4S)-4-hydroxy-3-methoxycyclohexanecarbonyl]amino]methyl]-N,N-dimethylbenzamide?
The InChIKey is OYEPTVHTJPRKQV-OWCLPIDISA-N. The full InChI is InChI=1S/C18H26N2O4/c1-20(2)18(23)13-6-4-12(5-7-13)11-19-17(22)14-8-9-15(21)16(10-14)24-3/h4-7,14-16,21H,8-11H2,1-3H3,(H,19,22)/t14-,15+,16-/m1/s1.
What are the key properties of 4-[[[(1R,3R,4S)-4-hydroxy-3-methoxycyclohexanecarbonyl]amino]methyl]-N,N-dimethylbenzamide?
4-[[[(1R,3R,4S)-4-hydroxy-3-methoxycyclohexanecarbonyl]amino]methyl]-N,N-dimethylbenzamide has a molecular weight of 334.42 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1R,3R,4S)-4-hydroxy-3-methoxycyclohexanecarbonyl]amino]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 135094441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).