trans-(1R,3R)-3-[[2-(2-chloro-6-methoxyphenyl)acetyl]amino]cyclohexane-1-carboxamide

C16H21ClN2O3 — CID 99714639

IUPACtrans-(1R,3R)-3-[[2-(2-chloro-6-methoxyphenyl)acetyl]amino]cyclohexane-1-carboxamide
SMILESCOc1cccc(Cl)c1CC(=O)N[C@@H]1CCC[C@@H](C(N)=O)C1
InChIInChI=1S/C16H21ClN2O3/c1-22-14-7-3-6-13(17)12(14)9-15(20)19-11-5-2-4-10(8-11)16(18)21/h3,6-7,10-11H,2,4-5,8-9H2,1H3,(H2,18,21)(H,19,20)/t10-,11-/m1/s1
InChIKeyFGQBEYPBGXEORU-GHMZBOCLSA-N
MW324.81 g/mol
LogP2.05
Rot. Bonds5

About trans-(1R,3R)-3-[[2-(2-chloro-6-methoxyphenyl)acetyl]amino]cyclohexane-1-carboxamide

trans-(1R,3R)-3-[[2-(2-chloro-6-methoxyphenyl)acetyl]amino]cyclohexane-1-carboxamide (PubChem CID 99714639) has the molecular formula C16H21ClN2O3 and a molecular weight of 324.81 g/mol. Its IUPAC name is trans-(1R,3R)-3-[[2-(2-chloro-6-methoxyphenyl)acetyl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[[2-(2-chloro-6-methoxyphenyl)acetyl]amino]cyclohexane-1-carboxamide
PubChem CID99714639
Molecular FormulaC16H21ClN2O3
Molecular Weight324.81 g/mol
Exact Mass324.12
IUPAC Nametrans-(1R,3R)-3-[[2-(2-chloro-6-methoxyphenyl)acetyl]amino]cyclohexane-1-carboxamide
SMILESCOc1cccc(Cl)c1CC(=O)N[C@@H]1CCC[C@@H](C(N)=O)C1
InChIInChI=1S/C16H21ClN2O3/c1-22-14-7-3-6-13(17)12(14)9-15(20)19-11-5-2-4-10(8-11)16(18)21/h3,6-7,10-11H,2,4-5,8-9H2,1H3,(H2,18,21)(H,19,20)/t10-,11-/m1/s1
InChIKeyFGQBEYPBGXEORU-GHMZBOCLSA-N
XLogP2.05
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chloro-6-methoxyphenyl)-N-cyclohexylacetamide
CID 69037841
3-[(2-methoxyacetyl)amino]cyclohexane-1-carboxamide
CID 175888912
2-[[2-(2-chloro-6-methoxyphenyl)acetyl]amino]-3-cyclopropylpropanoic acid
CID 120689537
methyl 2-(2-chloro-6-methoxyphenyl)acetate
CID 170997137
N-cyclopropyl-2-(2,6-dichlorophenyl)acetamide
CID 2682749
2-(2-chloro-6-methoxyphenyl)-N-(cyanomethyl)acetamide
CID 86815497
N-cyclohexyl-3-(2,6-dimethoxyphenyl)propanamide
CID 100789356
2-(2,6-dimethoxyphenyl)-N-pyrrolidin-3-ylacetamide
CID 119452551
4-[[2-(2-chloro-6-methoxyphenyl)acetyl]amino]pentanoic acid
CID 120689371
2-(2-chloro-6-fluorophenyl)-N-cyclohexylacetamide
CID 974091
N-cyclopentyl-2-(2,3-dichlorophenoxy)acetamide
CID 2602948
3-(2-chloro-6-methoxyphenyl)-2-oxopropanoic acid
CID 104816509

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[[2-(2-chloro-6-methoxyphenyl)acetyl]amino]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,3R)-3-[[2-(2-chloro-6-methoxyphenyl)acetyl]amino]cyclohexane-1-carboxamide (CID 99714639) is trans-(1R,3R)-3-[[2-(2-chloro-6-methoxyphenyl)acetyl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,3R)-3-[[2-(2-chloro-6-methoxyphenyl)acetyl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,3R)-3-[[2-(2-chloro-6-methoxyphenyl)acetyl]amino]cyclohexane-1-carboxamide is COc1cccc(Cl)c1CC(=O)N[C@@H]1CCC[C@@H](C(N)=O)C1.
What is the InChIKey of trans-(1R,3R)-3-[[2-(2-chloro-6-methoxyphenyl)acetyl]amino]cyclohexane-1-carboxamide?
The InChIKey is FGQBEYPBGXEORU-GHMZBOCLSA-N. The full InChI is InChI=1S/C16H21ClN2O3/c1-22-14-7-3-6-13(17)12(14)9-15(20)19-11-5-2-4-10(8-11)16(18)21/h3,6-7,10-11H,2,4-5,8-9H2,1H3,(H2,18,21)(H,19,20)/t10-,11-/m1/s1.
What are the key properties of trans-(1R,3R)-3-[[2-(2-chloro-6-methoxyphenyl)acetyl]amino]cyclohexane-1-carboxamide?
trans-(1R,3R)-3-[[2-(2-chloro-6-methoxyphenyl)acetyl]amino]cyclohexane-1-carboxamide has a molecular weight of 324.81 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[[2-(2-chloro-6-methoxyphenyl)acetyl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 99714639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).