1-(3-ethoxypropylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid

C14H26N2O4 — CID 61190263

IUPAC1-(3-ethoxypropylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid
SMILESCCOCCCNC(=O)NC1(C(=O)O)CCC(C)CC1
InChIInChI=1S/C14H26N2O4/c1-3-20-10-4-9-15-13(19)16-14(12(17)18)7-5-11(2)6-8-14/h11H,3-10H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyTWVBEQLBSFXTPN-UHFFFAOYSA-N
MW286.37 g/mol
LogP1.75
Rot. Bonds7

About 1-(3-ethoxypropylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid

1-(3-ethoxypropylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid (PubChem CID 61190263) has the molecular formula C14H26N2O4 and a molecular weight of 286.37 g/mol. Its IUPAC name is 1-(3-ethoxypropylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-ethoxypropylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid
PubChem CID61190263
Molecular FormulaC14H26N2O4
Molecular Weight286.37 g/mol
Exact Mass286.19
IUPAC Name1-(3-ethoxypropylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid
SMILESCCOCCCNC(=O)NC1(C(=O)O)CCC(C)CC1
InChIInChI=1S/C14H26N2O4/c1-3-20-10-4-9-15-13(19)16-14(12(17)18)7-5-11(2)6-8-14/h11H,3-10H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyTWVBEQLBSFXTPN-UHFFFAOYSA-N
XLogP1.75
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-propoxypropylcarbamoylamino)cyclopropane-1-carboxylic acid
CID 82943619
1-(2-carbamoyloxyethylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 83204760
4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]ethylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 115942365
4-(3-propoxypropylcarbamoylamino)oxane-4-carboxylic acid
CID 82943940
1-(3-ethoxypropylamino)cyclopentane-1-carboxylic acid
CID 71564982
1-(3-ethylpentan-3-ylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 65042943
1-[(3-ethoxypropylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid
CID 115433979
4-(3-ethoxypropylamino)-1-methylpiperidine-4-carboxylic acid
CID 71564984
4-methyl-1-(2,3,3-trimethylbutylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 83142956
1-(2-ethoxyethylcarbamoylamino)-2,6-dimethylcyclohexane-1-carboxylic acid
CID 43457137
1-(hexylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 29006531
1-(5-methoxypentylcarbamoylamino)cyclobutane-1-carboxylic acid
CID 114131676

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(3-ethoxypropylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid (CID 61190263) is 1-(3-ethoxypropylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(3-ethoxypropylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(3-ethoxypropylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid is CCOCCCNC(=O)NC1(C(=O)O)CCC(C)CC1.
What is the InChIKey of 1-(3-ethoxypropylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is TWVBEQLBSFXTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4/c1-3-20-10-4-9-15-13(19)16-14(12(17)18)7-5-11(2)6-8-14/h11H,3-10H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 1-(3-ethoxypropylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid?
1-(3-ethoxypropylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 286.37 g/mol, XLogP of 1.75, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 61190263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).