4-[bis(2,2-dimethylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid

C18H34N2O3 — CID 122023696

IUPAC4-[bis(2,2-dimethylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)CN(CC(C)(C)C)C(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C18H34N2O3/c1-17(2,3)11-20(12-18(4,5)6)16(23)19-14-9-7-13(8-10-14)15(21)22/h13-14H,7-12H2,1-6H3,(H,19,23)(H,21,22)
InChIKeyYRFADEXMFJBEPV-UHFFFAOYSA-N
MW326.48 g/mol
LogP3.73
Rot. Bonds4

About 4-[bis(2,2-dimethylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid

4-[bis(2,2-dimethylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122023696) has the molecular formula C18H34N2O3 and a molecular weight of 326.48 g/mol. Its IUPAC name is 4-[bis(2,2-dimethylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[bis(2,2-dimethylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122023696
Molecular FormulaC18H34N2O3
Molecular Weight326.48 g/mol
Exact Mass326.26
IUPAC Name4-[bis(2,2-dimethylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)CN(CC(C)(C)C)C(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C18H34N2O3/c1-17(2,3)11-20(12-18(4,5)6)16(23)19-14-9-7-13(8-10-14)15(21)22/h13-14H,7-12H2,1-6H3,(H,19,23)(H,21,22)
InChIKeyYRFADEXMFJBEPV-UHFFFAOYSA-N
XLogP3.73
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[cyclobutylmethyl(ethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 107400206
4-[[butyl(2-hydroxyethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 61447425
4-[[ethyl(2-ethylbutyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 61437333
1-(2,2-dimethylpropyl)-3-(4-hydroxycyclohexyl)-1-(3-hydroxypropyl)urea
CID 111106468
3-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclopentane-1-carboxylic acid
CID 66031638
4-[[cyclohexylmethyl(propyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122025047
cis-(1R,3S)-3-(dibutylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106324121
3-[bis(2-methylpropyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 66032816
4-[[methyl(pentan-3-yl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 61202146
4-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid
CID 63700992
[4-(carbamothioylamino)cyclohexyl]-(2,2-dimethylpropyl)carbamic acid
CID 87782305
3-[[ethyl(2-hydroxyethyl)carbamoyl]amino]cyclopentane-1-carboxylic acid
CID 66032028

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2,2-dimethylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[bis(2,2-dimethylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid (CID 122023696) is 4-[bis(2,2-dimethylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[bis(2,2-dimethylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[bis(2,2-dimethylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid is CC(C)(C)CN(CC(C)(C)C)C(=O)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[bis(2,2-dimethylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is YRFADEXMFJBEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O3/c1-17(2,3)11-20(12-18(4,5)6)16(23)19-14-9-7-13(8-10-14)15(21)22/h13-14H,7-12H2,1-6H3,(H,19,23)(H,21,22).
What are the key properties of 4-[bis(2,2-dimethylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid?
4-[bis(2,2-dimethylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 326.48 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2,2-dimethylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122023696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).