2-[4-(4-tert-butylcyclohexyl)-1,4-diazepan-1-yl]acetic acid

C17H32N2O2 — CID 65061452

IUPAC2-[4-(4-tert-butylcyclohexyl)-1,4-diazepan-1-yl]acetic acid
SMILESCC(C)(C)C1CCC(N2CCCN(CC(=O)O)CC2)CC1
InChIInChI=1S/C17H32N2O2/c1-17(2,3)14-5-7-15(8-6-14)19-10-4-9-18(11-12-19)13-16(20)21/h14-15H,4-13H2,1-3H3,(H,20,21)
InChIKeyXGCKUINWJLDGKN-UHFFFAOYSA-N
MW296.46 g/mol
LogP2.68
Rot. Bonds3

About 2-[4-(4-tert-butylcyclohexyl)-1,4-diazepan-1-yl]acetic acid

2-[4-(4-tert-butylcyclohexyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 65061452) has the molecular formula C17H32N2O2 and a molecular weight of 296.46 g/mol. Its IUPAC name is 2-[4-(4-tert-butylcyclohexyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-tert-butylcyclohexyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID65061452
Molecular FormulaC17H32N2O2
Molecular Weight296.46 g/mol
Exact Mass296.25
IUPAC Name2-[4-(4-tert-butylcyclohexyl)-1,4-diazepan-1-yl]acetic acid
SMILESCC(C)(C)C1CCC(N2CCCN(CC(=O)O)CC2)CC1
InChIInChI=1S/C17H32N2O2/c1-17(2,3)14-5-7-15(8-6-14)19-10-4-9-18(11-12-19)13-16(20)21/h14-15H,4-13H2,1-3H3,(H,20,21)
InChIKeyXGCKUINWJLDGKN-UHFFFAOYSA-N
XLogP2.68
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-tert-butylcyclohexyl)piperazine-1-carboxylic acid
CID 91007928
1-(4-tert-butylcyclohexyl)-4-ethylpiperazine
CID 784591
2-[4-(3,3-dimethylcyclohexyl)-1,4-diazepan-1-yl]acetic acid
CID 65061888
2-[4-[3-(2-methylpropyl)cyclohexyl]-1,4-diazepan-1-yl]acetic acid
CID 107430433
[1,4'-Bipiperidine]-1'-aceticacid,potassiumsalt(1:1)
CID 70199542
2-[4-(thian-3-yl)-1,4-diazepan-1-yl]acetic acid
CID 65062032
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
2-[4-(cyclobutylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 65458095
2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 62824701
3-(4-cyclopropylpiperazin-1-yl)-2,2-dimethylpropanoic acid
CID 62269991
2-(3-tert-butylazetidin-1-yl)acetic acid
CID 79687035
1-benzyl-4-(4-tert-butylcyclohexyl)piperazine
CID 2846257

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-tert-butylcyclohexyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(4-tert-butylcyclohexyl)-1,4-diazepan-1-yl]acetic acid (CID 65061452) is 2-[4-(4-tert-butylcyclohexyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-tert-butylcyclohexyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(4-tert-butylcyclohexyl)-1,4-diazepan-1-yl]acetic acid is CC(C)(C)C1CCC(N2CCCN(CC(=O)O)CC2)CC1.
What is the InChIKey of 2-[4-(4-tert-butylcyclohexyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is XGCKUINWJLDGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O2/c1-17(2,3)14-5-7-15(8-6-14)19-10-4-9-18(11-12-19)13-16(20)21/h14-15H,4-13H2,1-3H3,(H,20,21).
What are the key properties of 2-[4-(4-tert-butylcyclohexyl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(4-tert-butylcyclohexyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 296.46 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-tert-butylcyclohexyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 65061452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).