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

C15H29N3O2 — CID 79637046

IUPAC1-(ethylamino)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexane-1-carboxylic acid
SMILESCCNC1(C(=O)O)CCCC(N2CCCN(C)CC2)C1
InChIInChI=1S/C15H29N3O2/c1-3-16-15(14(19)20)7-4-6-13(12-15)18-9-5-8-17(2)10-11-18/h13,16H,3-12H2,1-2H3,(H,19,20)
InChIKeySFBTXEPIFZBPAN-UHFFFAOYSA-N
MW283.42 g/mol
LogP1.00
Rot. Bonds4

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

1-(ethylamino)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexane-1-carboxylic acid (PubChem CID 79637046) has the molecular formula C15H29N3O2 and a molecular weight of 283.42 g/mol. Its IUPAC name is 1-(ethylamino)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(ethylamino)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexane-1-carboxylic acid
PubChem CID79637046
Molecular FormulaC15H29N3O2
Molecular Weight283.42 g/mol
Exact Mass283.23
IUPAC Name1-(ethylamino)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexane-1-carboxylic acid
SMILESCCNC1(C(=O)O)CCCC(N2CCCN(C)CC2)C1
InChIInChI=1S/C15H29N3O2/c1-3-16-15(14(19)20)7-4-6-13(12-15)18-9-5-8-17(2)10-11-18/h13,16H,3-12H2,1-2H3,(H,19,20)
InChIKeySFBTXEPIFZBPAN-UHFFFAOYSA-N
XLogP1.00
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(methylamino)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexane-1-carboxylic acid
CID 79636971
3-(4-cyclopropylpiperazin-1-yl)-1-(ethylamino)cyclohexane-1-carboxamide
CID 79628200
3-(4,4-dimethylpiperidin-1-yl)-1-(ethylamino)cyclopentane-1-carboxylic acid
CID 79651554
methyl 3-(azocan-1-yl)-1-(ethylamino)cyclohexane-1-carboxylate
CID 79628664
ethyl 1-(methylamino)-3-(4-methylpiperazin-1-yl)cyclohexane-1-carboxylate
CID 79636962
1-(ethylamino)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)cyclohexane-1-carboxylic acid
CID 102886193
3-(2,5-dimethylpiperidin-1-yl)-1-(ethylamino)cyclohexane-1-carboxylic acid
CID 79641319
1-(ethylamino)-3-(4-propylpiperidin-1-yl)cyclopentane-1-carboxylic acid
CID 79651051
3-(1-oxo-1,4-thiazinan-4-yl)-1-(propylamino)cyclohexane-1-carboxylic acid
CID 79642295
1-(ethylamino)-3-[3-(methoxymethyl)piperidin-1-yl]cyclopentane-1-carboxylic acid
CID 106588655
3-(4-cyclopropylpiperazin-1-yl)-1-(methylamino)cyclohexane-1-carboxamide
CID 79641560
3-cyclobutyloxy-1-(ethylamino)cyclohexane-1-carboxylic acid
CID 79637267

Frequently Asked Questions

What is the IUPAC name of 1-(ethylamino)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(ethylamino)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexane-1-carboxylic acid (CID 79637046) is 1-(ethylamino)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(ethylamino)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(ethylamino)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexane-1-carboxylic acid is CCNC1(C(=O)O)CCCC(N2CCCN(C)CC2)C1.
What is the InChIKey of 1-(ethylamino)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexane-1-carboxylic acid?
The InChIKey is SFBTXEPIFZBPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O2/c1-3-16-15(14(19)20)7-4-6-13(12-15)18-9-5-8-17(2)10-11-18/h13,16H,3-12H2,1-2H3,(H,19,20).
What are the key properties of 1-(ethylamino)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexane-1-carboxylic acid?
1-(ethylamino)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexane-1-carboxylic acid has a molecular weight of 283.42 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethylamino)-3-(4-methyl-1,4-diazepan-1-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79637046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).