2-[4-(3,3-dimethylcyclohexyl)-1,4-diazepan-1-yl]acetic acid

C15H28N2O2 — CID 65061888

IUPAC2-[4-(3,3-dimethylcyclohexyl)-1,4-diazepan-1-yl]acetic acid
SMILESCC1(C)CCCC(N2CCCN(CC(=O)O)CC2)C1
InChIInChI=1S/C15H28N2O2/c1-15(2)6-3-5-13(11-15)17-8-4-7-16(9-10-17)12-14(18)19/h13H,3-12H2,1-2H3,(H,18,19)
InChIKeyJBDKMNYSULOXMQ-UHFFFAOYSA-N
MW268.40 g/mol
LogP2.05
Rot. Bonds3

About 2-[4-(3,3-dimethylcyclohexyl)-1,4-diazepan-1-yl]acetic acid

2-[4-(3,3-dimethylcyclohexyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 65061888) has the molecular formula C15H28N2O2 and a molecular weight of 268.40 g/mol. Its IUPAC name is 2-[4-(3,3-dimethylcyclohexyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3,3-dimethylcyclohexyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID65061888
Molecular FormulaC15H28N2O2
Molecular Weight268.40 g/mol
Exact Mass268.22
IUPAC Name2-[4-(3,3-dimethylcyclohexyl)-1,4-diazepan-1-yl]acetic acid
SMILESCC1(C)CCCC(N2CCCN(CC(=O)O)CC2)C1
InChIInChI=1S/C15H28N2O2/c1-15(2)6-3-5-13(11-15)17-8-4-7-16(9-10-17)12-14(18)19/h13H,3-12H2,1-2H3,(H,18,19)
InChIKeyJBDKMNYSULOXMQ-UHFFFAOYSA-N
XLogP2.05
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2,6-dioxaspiro[4.5]decan-9-yl)-1,4-diazepan-1-yl]acetic acid
CID 79901138
2-[4-(thian-3-yl)-1,4-diazepan-1-yl]acetic acid
CID 65062032
2-[4-(4-tert-butylcyclohexyl)-1,4-diazepan-1-yl]acetic acid
CID 65061452
2-[4-[3-(2-methylpropyl)cyclohexyl]-1,4-diazepan-1-yl]acetic acid
CID 107430433
2-[4-(2,4,4-trimethylcyclopentyl)piperazin-1-yl]acetic acid
CID 106664199
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
1-[(1S)-3,3-dimethylcyclohexyl]-4-methylpiperidine
CID 70971560
2-[4-(2,2-dimethylcyclopentanecarbonyl)-1,4-diazepan-1-yl]acetic acid
CID 107175413
[1,4'-Bipiperidine]-1'-aceticacid,potassiumsalt(1:1)
CID 70199542
2-[1-(4,4-dimethylcycloheptyl)piperidin-4-yl]acetic acid
CID 79605937
2-[4-(2,6-dioxaspiro[4.5]decan-9-yl)piperazin-1-yl]acetic acid
CID 79894117
1-(4-tert-butylcyclohexyl)-4-(3,3-dimethylcyclohexyl)piperazine
CID 14553998

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,3-dimethylcyclohexyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(3,3-dimethylcyclohexyl)-1,4-diazepan-1-yl]acetic acid (CID 65061888) is 2-[4-(3,3-dimethylcyclohexyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(3,3-dimethylcyclohexyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(3,3-dimethylcyclohexyl)-1,4-diazepan-1-yl]acetic acid is CC1(C)CCCC(N2CCCN(CC(=O)O)CC2)C1.
What is the InChIKey of 2-[4-(3,3-dimethylcyclohexyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is JBDKMNYSULOXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2/c1-15(2)6-3-5-13(11-15)17-8-4-7-16(9-10-17)12-14(18)19/h13H,3-12H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-(3,3-dimethylcyclohexyl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(3,3-dimethylcyclohexyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 268.40 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,3-dimethylcyclohexyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 65061888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).