4-(4-cyano-4-phenylcyclohexyl)-2-methyl-1,4-diazepane-1-carboxylic acid

C20H27N3O2 — CID 166721066

IUPAC4-(4-cyano-4-phenylcyclohexyl)-2-methyl-1,4-diazepane-1-carboxylic acid
SMILESCC1CN(C2CCC(C#N)(c3ccccc3)CC2)CCCN1C(=O)O
InChIInChI=1S/C20H27N3O2/c1-16-14-22(12-5-13-23(16)19(24)25)18-8-10-20(15-21,11-9-18)17-6-3-2-4-7-17/h2-4,6-7,16,18H,5,8-14H2,1H3,(H,24,25)
InChIKeyWVDILVRIMRRCRS-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.46
Rot. Bonds2

About 4-(4-cyano-4-phenylcyclohexyl)-2-methyl-1,4-diazepane-1-carboxylic acid

4-(4-cyano-4-phenylcyclohexyl)-2-methyl-1,4-diazepane-1-carboxylic acid (PubChem CID 166721066) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is 4-(4-cyano-4-phenylcyclohexyl)-2-methyl-1,4-diazepane-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-cyano-4-phenylcyclohexyl)-2-methyl-1,4-diazepane-1-carboxylic acid
PubChem CID166721066
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name4-(4-cyano-4-phenylcyclohexyl)-2-methyl-1,4-diazepane-1-carboxylic acid
SMILESCC1CN(C2CCC(C#N)(c3ccccc3)CC2)CCCN1C(=O)O
InChIInChI=1S/C20H27N3O2/c1-16-14-22(12-5-13-23(16)19(24)25)18-8-10-20(15-21,11-9-18)17-6-3-2-4-7-17/h2-4,6-7,16,18H,5,8-14H2,1H3,(H,24,25)
InChIKeyWVDILVRIMRRCRS-UHFFFAOYSA-N
XLogP3.46
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-4-phenylcyclohexyl)-2-methyl-1,4-diazepane-1-carboxylic acid?
The IUPAC name of 4-(4-cyano-4-phenylcyclohexyl)-2-methyl-1,4-diazepane-1-carboxylic acid (CID 166721066) is 4-(4-cyano-4-phenylcyclohexyl)-2-methyl-1,4-diazepane-1-carboxylic acid.
What is the SMILES notation for 4-(4-cyano-4-phenylcyclohexyl)-2-methyl-1,4-diazepane-1-carboxylic acid?
The canonical SMILES for 4-(4-cyano-4-phenylcyclohexyl)-2-methyl-1,4-diazepane-1-carboxylic acid is CC1CN(C2CCC(C#N)(c3ccccc3)CC2)CCCN1C(=O)O.
What is the InChIKey of 4-(4-cyano-4-phenylcyclohexyl)-2-methyl-1,4-diazepane-1-carboxylic acid?
The InChIKey is WVDILVRIMRRCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-16-14-22(12-5-13-23(16)19(24)25)18-8-10-20(15-21,11-9-18)17-6-3-2-4-7-17/h2-4,6-7,16,18H,5,8-14H2,1H3,(H,24,25).
What are the key properties of 4-(4-cyano-4-phenylcyclohexyl)-2-methyl-1,4-diazepane-1-carboxylic acid?
4-(4-cyano-4-phenylcyclohexyl)-2-methyl-1,4-diazepane-1-carboxylic acid has a molecular weight of 341.45 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-4-phenylcyclohexyl)-2-methyl-1,4-diazepane-1-carboxylic acid is sourced from PubChem (CID 166721066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).