2-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]phenoxy]-N,N-dimethylacetamide

C20H29N3O3 — CID 47033715

IUPAC2-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]phenoxy]-N,N-dimethylacetamide
SMILESCC(NC(=O)Nc1ccc(OCC(=O)N(C)C)cc1)C1CC2CCC1C2
InChIInChI=1S/C20H29N3O3/c1-13(18-11-14-4-5-15(18)10-14)21-20(25)22-16-6-8-17(9-7-16)26-12-19(24)23(2)3/h6-9,13-15,18H,4-5,10-12H2,1-3H3,(H2,21,22,25)
InChIKeyVCHXTBAQNVDKAT-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.10
Rot. Bonds6

About 2-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]phenoxy]-N,N-dimethylacetamide

2-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]phenoxy]-N,N-dimethylacetamide (PubChem CID 47033715) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is 2-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]phenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]phenoxy]-N,N-dimethylacetamide
PubChem CID47033715
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name2-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]phenoxy]-N,N-dimethylacetamide
SMILESCC(NC(=O)Nc1ccc(OCC(=O)N(C)C)cc1)C1CC2CCC1C2
InChIInChI=1S/C20H29N3O3/c1-13(18-11-14-4-5-15(18)10-14)21-20(25)22-16-6-8-17(9-7-16)26-12-19(24)23(2)3/h6-9,13-15,18H,4-5,10-12H2,1-3H3,(H2,21,22,25)
InChIKeyVCHXTBAQNVDKAT-UHFFFAOYSA-N
XLogP3.10
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N'-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-N-(4-ethoxyphenyl)oxamide
CID 108514526
1-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-phenylurea
CID 98258446
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(4-fluorophenoxy)acetamide
CID 3878614
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-phenoxyacetamide
CID 2932687
1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(4-methylphenoxy)methyl]urea
CID 108893091
1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(3,4-dichlorophenyl)urea
CID 98228228
1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(3,4-dichlorophenyl)urea
CID 98228227
1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2,3-dihydro-1H-inden-5-yl)urea
CID 98592255
1-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(3-methylphenyl)urea
CID 98329753
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-chlorophenoxy)propanamide
CID 108802886
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(4-fluorobenzoyl)phenoxy]acetamide
CID 98305688
1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-chlorophenyl)urea
CID 3091316

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]phenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]phenoxy]-N,N-dimethylacetamide (CID 47033715) is 2-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]phenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]phenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]phenoxy]-N,N-dimethylacetamide is CC(NC(=O)Nc1ccc(OCC(=O)N(C)C)cc1)C1CC2CCC1C2.
What is the InChIKey of 2-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]phenoxy]-N,N-dimethylacetamide?
The InChIKey is VCHXTBAQNVDKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-13(18-11-14-4-5-15(18)10-14)21-20(25)22-16-6-8-17(9-7-16)26-12-19(24)23(2)3/h6-9,13-15,18H,4-5,10-12H2,1-3H3,(H2,21,22,25).
What are the key properties of 2-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]phenoxy]-N,N-dimethylacetamide?
2-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]phenoxy]-N,N-dimethylacetamide has a molecular weight of 359.47 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoylamino]phenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 47033715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).