1-(methylamino)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexane-1-carboxylic acid

C14H27N3O2 — CID 79636971

IUPAC1-(methylamino)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCCC(N2CCCN(C)CC2)C1
InChIInChI=1S/C14H27N3O2/c1-15-14(13(18)19)6-3-5-12(11-14)17-8-4-7-16(2)9-10-17/h12,15H,3-11H2,1-2H3,(H,18,19)
InChIKeyDEOSJHONJPBGSF-UHFFFAOYSA-N
MW269.39 g/mol
LogP0.61
Rot. Bonds3

About 1-(methylamino)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexane-1-carboxylic acid

1-(methylamino)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexane-1-carboxylic acid (PubChem CID 79636971) has the molecular formula C14H27N3O2 and a molecular weight of 269.39 g/mol. Its IUPAC name is 1-(methylamino)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(methylamino)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexane-1-carboxylic acid
PubChem CID79636971
Molecular FormulaC14H27N3O2
Molecular Weight269.39 g/mol
Exact Mass269.21
IUPAC Name1-(methylamino)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCCC(N2CCCN(C)CC2)C1
InChIInChI=1S/C14H27N3O2/c1-15-14(13(18)19)6-3-5-12(11-14)17-8-4-7-16(2)9-10-17/h12,15H,3-11H2,1-2H3,(H,18,19)
InChIKeyDEOSJHONJPBGSF-UHFFFAOYSA-N
XLogP0.61
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(ethylamino)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexane-1-carboxylic acid
CID 79637046
ethyl 1-(methylamino)-3-(4-methylpiperazin-1-yl)cyclohexane-1-carboxylate
CID 79636962
1-(methylamino)-3-(1-oxo-1,4-thiazinan-4-yl)cyclohexane-1-carboxylic acid
CID 79641414
3-(4-cyclopropylpiperazin-1-yl)-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79651754
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(methylamino)cyclohexane-1-carboxylic acid
CID 113336096
3-(4-cyclopropylpiperazin-1-yl)-1-(methylamino)cyclohexane-1-carboxamide
CID 79641560
1-(methylamino)-3-(4-propylpiperazin-1-yl)cyclopentane-1-carboxylic acid
CID 79650086
3-(4-ethylpiperazin-1-yl)-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79649771
3-(4-tert-butylpiperidin-1-yl)-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79651757
3-(3,3-dimethylpiperidin-1-yl)-1-(methylamino)cyclohexane-1-carboxamide
CID 79641849
3-[4-(dimethylamino)piperidin-1-yl]-1-(methylamino)cyclohexane-1-carboxamide
CID 79636383
1-(methylamino)-3-[4-(2-methylpropyl)piperazin-1-yl]cyclopentane-1-carboxylic acid
CID 79651121

Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(methylamino)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexane-1-carboxylic acid (CID 79636971) is 1-(methylamino)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(methylamino)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(methylamino)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexane-1-carboxylic acid is CNC1(C(=O)O)CCCC(N2CCCN(C)CC2)C1.
What is the InChIKey of 1-(methylamino)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexane-1-carboxylic acid?
The InChIKey is DEOSJHONJPBGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2/c1-15-14(13(18)19)6-3-5-12(11-14)17-8-4-7-16(2)9-10-17/h12,15H,3-11H2,1-2H3,(H,18,19).
What are the key properties of 1-(methylamino)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexane-1-carboxylic acid?
1-(methylamino)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexane-1-carboxylic acid has a molecular weight of 269.39 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79636971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).