[4-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methylamino]cyclohexyl]-methylcarbamic acid

C22H29N3O3 — CID 69166181

IUPAC[4-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methylamino]cyclohexyl]-methylcarbamic acid
SMILESCOc1ccc(-c2ccc(C)nc2)cc1CNC1CCC(N(C)C(=O)O)CC1
InChIInChI=1S/C22H29N3O3/c1-15-4-5-17(13-23-15)16-6-11-21(28-3)18(12-16)14-24-19-7-9-20(10-8-19)25(2)22(26)27/h4-6,11-13,19-20,24H,7-10,14H2,1-3H3,(H,26,27)
InChIKeyNXJXMSHXWBRTFC-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.08
Rot. Bonds6

About [4-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methylamino]cyclohexyl]-methylcarbamic acid

[4-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methylamino]cyclohexyl]-methylcarbamic acid (PubChem CID 69166181) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is [4-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methylamino]cyclohexyl]-methylcarbamic acid.

Molecular Properties

Compound Name[4-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methylamino]cyclohexyl]-methylcarbamic acid
PubChem CID69166181
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name[4-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methylamino]cyclohexyl]-methylcarbamic acid
SMILESCOc1ccc(-c2ccc(C)nc2)cc1CNC1CCC(N(C)C(=O)O)CC1
InChIInChI=1S/C22H29N3O3/c1-15-4-5-17(13-23-15)16-6-11-21(28-3)18(12-16)14-24-19-7-9-20(10-8-19)25(2)22(26)27/h4-6,11-13,19-20,24H,7-10,14H2,1-3H3,(H,26,27)
InChIKeyNXJXMSHXWBRTFC-UHFFFAOYSA-N
XLogP4.08
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methylamino]cyclohexyl]-methylcarbamic acid?
The IUPAC name of [4-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methylamino]cyclohexyl]-methylcarbamic acid (CID 69166181) is [4-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methylamino]cyclohexyl]-methylcarbamic acid.
What is the SMILES notation for [4-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methylamino]cyclohexyl]-methylcarbamic acid?
The canonical SMILES for [4-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methylamino]cyclohexyl]-methylcarbamic acid is COc1ccc(-c2ccc(C)nc2)cc1CNC1CCC(N(C)C(=O)O)CC1.
What is the InChIKey of [4-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methylamino]cyclohexyl]-methylcarbamic acid?
The InChIKey is NXJXMSHXWBRTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-15-4-5-17(13-23-15)16-6-11-21(28-3)18(12-16)14-24-19-7-9-20(10-8-19)25(2)22(26)27/h4-6,11-13,19-20,24H,7-10,14H2,1-3H3,(H,26,27).
What are the key properties of [4-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methylamino]cyclohexyl]-methylcarbamic acid?
[4-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methylamino]cyclohexyl]-methylcarbamic acid has a molecular weight of 383.49 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-methoxy-5-(6-methyl-3-pyridinyl)phenyl]methylamino]cyclohexyl]-methylcarbamic acid is sourced from PubChem (CID 69166181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).