1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[[4-(propylamino)phenyl]methyl]urea

C17H25N3O2 — CID 119039707

IUPAC1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[[4-(propylamino)phenyl]methyl]urea
SMILESCCCNc1ccc(CNC(=O)NC2CC3CCC2O3)cc1
InChIInChI=1S/C17H25N3O2/c1-2-9-18-13-5-3-12(4-6-13)11-19-17(21)20-15-10-14-7-8-16(15)22-14/h3-6,14-16,18H,2,7-11H2,1H3,(H2,19,20,21)
InChIKeyDVKLHPAMBWEQNX-UHFFFAOYSA-N
MW303.41 g/mol
LogP2.63
Rot. Bonds6

About 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[[4-(propylamino)phenyl]methyl]urea

1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[[4-(propylamino)phenyl]methyl]urea (PubChem CID 119039707) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[[4-(propylamino)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[[4-(propylamino)phenyl]methyl]urea
PubChem CID119039707
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[[4-(propylamino)phenyl]methyl]urea
SMILESCCCNc1ccc(CNC(=O)NC2CC3CCC2O3)cc1
InChIInChI=1S/C17H25N3O2/c1-2-9-18-13-5-3-12(4-6-13)11-19-17(21)20-15-10-14-7-8-16(15)22-14/h3-6,14-16,18H,2,7-11H2,1H3,(H2,19,20,21)
InChIKeyDVKLHPAMBWEQNX-UHFFFAOYSA-N
XLogP2.63
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
CID 103760232
1-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-[[4-(propylamino)phenyl]methyl]urea
CID 129429567
5-[(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)methyl]furan-2-carboxylic acid
CID 80720484
1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[(1-propylcyclopropyl)methyl]urea
CID 71919296
N-[4-[(7-oxabicyclo[2.2.1]heptan-2-ylamino)methyl]phenyl]acetamide
CID 80602105
1-[(2-bromothiophen-3-yl)methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
CID 124843904
1-[[3-(cyclopentyloxymethyl)phenyl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
CID 98849858
N-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-(propylamino)pyridine-4-carboxamide
CID 105070797
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
CID 98227718
1-[(1-hydroxycycloheptyl)methyl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
CID 129378688
1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea
CID 98873454
1-[(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
CID 113311471

Frequently Asked Questions

What is the IUPAC name of 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[[4-(propylamino)phenyl]methyl]urea?
The IUPAC name of 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[[4-(propylamino)phenyl]methyl]urea (CID 119039707) is 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[[4-(propylamino)phenyl]methyl]urea.
What is the SMILES notation for 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[[4-(propylamino)phenyl]methyl]urea?
The canonical SMILES for 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[[4-(propylamino)phenyl]methyl]urea is CCCNc1ccc(CNC(=O)NC2CC3CCC2O3)cc1.
What is the InChIKey of 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[[4-(propylamino)phenyl]methyl]urea?
The InChIKey is DVKLHPAMBWEQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-2-9-18-13-5-3-12(4-6-13)11-19-17(21)20-15-10-14-7-8-16(15)22-14/h3-6,14-16,18H,2,7-11H2,1H3,(H2,19,20,21).
What are the key properties of 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[[4-(propylamino)phenyl]methyl]urea?
1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[[4-(propylamino)phenyl]methyl]urea has a molecular weight of 303.41 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[[4-(propylamino)phenyl]methyl]urea is sourced from PubChem (CID 119039707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).