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

C17H32N2O2 — CID 107430433

IUPAC2-[4-[3-(2-methylpropyl)cyclohexyl]-1,4-diazepan-1-yl]acetic acid
SMILESCC(C)CC1CCCC(N2CCCN(CC(=O)O)CC2)C1
InChIInChI=1S/C17H32N2O2/c1-14(2)11-15-5-3-6-16(12-15)19-8-4-7-18(9-10-19)13-17(20)21/h14-16H,3-13H2,1-2H3,(H,20,21)
InChIKeyNZRAMZWJHOIAMX-UHFFFAOYSA-N
MW296.45 g/mol
LogP2.68
Rot. Bonds5

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

2-[4-[3-(2-methylpropyl)cyclohexyl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 107430433) has the molecular formula C17H32N2O2 and a molecular weight of 296.45 g/mol. Its IUPAC name is 2-[4-[3-(2-methylpropyl)cyclohexyl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(2-methylpropyl)cyclohexyl]-1,4-diazepan-1-yl]acetic acid
PubChem CID107430433
Molecular FormulaC17H32N2O2
Molecular Weight296.45 g/mol
Exact Mass296.25
IUPAC Name2-[4-[3-(2-methylpropyl)cyclohexyl]-1,4-diazepan-1-yl]acetic acid
SMILESCC(C)CC1CCCC(N2CCCN(CC(=O)O)CC2)C1
InChIInChI=1S/C17H32N2O2/c1-14(2)11-15-5-3-6-16(12-15)19-8-4-7-18(9-10-19)13-17(20)21/h14-16H,3-13H2,1-2H3,(H,20,21)
InChIKeyNZRAMZWJHOIAMX-UHFFFAOYSA-N
XLogP2.68
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4,8,11-tris(carboxymethyl)-6-(2-methylpropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 129117851
1-[3-(2-methylpropyl)cyclohexyl]azetidine-3-carboxylic acid
CID 107430456
3-[1-[3-(2-methylpropyl)cyclohexyl]pyrrolidin-3-yl]propanoic acid
CID 107430477
2-[4-(4-tert-butylcyclohexyl)-1,4-diazepan-1-yl]acetic acid
CID 65061452
2-[4-(1-cyclobutylpropan-2-yl)-1,4-diazepan-1-yl]acetic acid
CID 113490288
4-methyl-1-[3-(2-methylpropyl)cyclohexyl]pyrrolidine-3-carboxylic acid
CID 107430438
2-[4-(3,3-dimethylcyclohexyl)-1,4-diazepan-1-yl]acetic acid
CID 65061888
2-[4-(cyclobutylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 65458095
2-[4-(thian-3-yl)-1,4-diazepan-1-yl]acetic acid
CID 65062032
1-[3-(2-methylpropyl)cyclohexyl]azetidin-3-amine
CID 107429401
2-[4,8-bis(carboxymethyl)-11-(2-hydroxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 91490050
3-[1-[3-(2-methylpropyl)cyclohexyl]piperidin-2-yl]propanoic acid
CID 107430428

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-methylpropyl)cyclohexyl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-[3-(2-methylpropyl)cyclohexyl]-1,4-diazepan-1-yl]acetic acid (CID 107430433) is 2-[4-[3-(2-methylpropyl)cyclohexyl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(2-methylpropyl)cyclohexyl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(2-methylpropyl)cyclohexyl]-1,4-diazepan-1-yl]acetic acid is CC(C)CC1CCCC(N2CCCN(CC(=O)O)CC2)C1.
What is the InChIKey of 2-[4-[3-(2-methylpropyl)cyclohexyl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is NZRAMZWJHOIAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O2/c1-14(2)11-15-5-3-6-16(12-15)19-8-4-7-18(9-10-19)13-17(20)21/h14-16H,3-13H2,1-2H3,(H,20,21).
What are the key properties of 2-[4-[3-(2-methylpropyl)cyclohexyl]-1,4-diazepan-1-yl]acetic acid?
2-[4-[3-(2-methylpropyl)cyclohexyl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 296.45 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-methylpropyl)cyclohexyl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 107430433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).