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

C14H26N2O2 — CID 62824701

IUPAC2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(CC2CCCCC2)CC1
InChIInChI=1S/C14H26N2O2/c17-14(18)12-16-8-4-7-15(9-10-16)11-13-5-2-1-3-6-13/h13H,1-12H2,(H,17,18)
InChIKeyXTGSLULVGAZPFL-UHFFFAOYSA-N
MW254.37 g/mol
LogP1.66
Rot. Bonds4

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

2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 62824701) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID62824701
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Name2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(CC2CCCCC2)CC1
InChIInChI=1S/C14H26N2O2/c17-14(18)12-16-8-4-7-15(9-10-16)11-13-5-2-1-3-6-13/h13H,1-12H2,(H,17,18)
InChIKeyXTGSLULVGAZPFL-UHFFFAOYSA-N
XLogP1.66
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(cyclobutylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 65458095
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
2-[1-(cyclopentylmethyl)piperidin-4-yl]acetic acid
CID 79608698
2-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]ethanone
CID 119859709
1-(cyclobutylmethyl)azetidine
CID 89347168
2-[4-(carboxymethyl)-1,4,8-triazabicyclo[6.6.2]hexadecan-11-yl]acetic acid
CID 67426913
2-[4-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]piperazin-1-yl]acetic acid
CID 43521865
2-[11-(carboxymethyl)-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid;tetrahydrochloride
CID 15490221
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
2-[4-(1-cyclobutylpropan-2-yl)-1,4-diazepan-1-yl]acetic acid
CID 113490288
1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-methylpropan-2-ol
CID 99639323
1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 55955450

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]acetic acid (CID 62824701) is 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]acetic acid is O=C(O)CN1CCCN(CC2CCCCC2)CC1.
What is the InChIKey of 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is XTGSLULVGAZPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2/c17-14(18)12-16-8-4-7-15(9-10-16)11-13-5-2-1-3-6-13/h13H,1-12H2,(H,17,18).
What are the key properties of 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 254.37 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 62824701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).