1-[(1S,2S,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-[3-[(1R)-1-methoxyethyl]phenyl]urea

C18H26N2O3 — CID 124733086

IUPAC1-[(1S,2S,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-[3-[(1R)-1-methoxyethyl]phenyl]urea
SMILESCO[C@H](C)c1cccc(NC(=O)N[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2CO)c1
InChIInChI=1S/C18H26N2O3/c1-11(23-2)12-4-3-5-15(9-12)19-18(22)20-17-14-7-6-13(8-14)16(17)10-21/h3-5,9,11,13-14,16-17,21H,6-8,10H2,1-2H3,(H2,19,20,22)/t11-,13+,14+,16+,17+/m1/s1
InChIKeyKFOXKXYRJZQTFU-WKOIVZFLSA-N
MW318.42 g/mol
LogP2.92
Rot. Bonds5

About 1-[(1S,2S,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-[3-[(1R)-1-methoxyethyl]phenyl]urea

1-[(1S,2S,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-[3-[(1R)-1-methoxyethyl]phenyl]urea (PubChem CID 124733086) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-[(1S,2S,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-[3-[(1R)-1-methoxyethyl]phenyl]urea.

Molecular Properties

Compound Name1-[(1S,2S,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-[3-[(1R)-1-methoxyethyl]phenyl]urea
PubChem CID124733086
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name1-[(1S,2S,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-[3-[(1R)-1-methoxyethyl]phenyl]urea
SMILESCO[C@H](C)c1cccc(NC(=O)N[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2CO)c1
InChIInChI=1S/C18H26N2O3/c1-11(23-2)12-4-3-5-15(9-12)19-18(22)20-17-14-7-6-13(8-14)16(17)10-21/h3-5,9,11,13-14,16-17,21H,6-8,10H2,1-2H3,(H2,19,20,22)/t11-,13+,14+,16+,17+/m1/s1
InChIKeyKFOXKXYRJZQTFU-WKOIVZFLSA-N
XLogP2.92
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(1S,2S,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-[3-[(1R)-1-methoxyethyl]phenyl]urea with MolForge

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Related Compounds

1-[1-(hydroxymethyl)cyclopentyl]-3-[3-(1-methoxyethyl)phenyl]urea
CID 111926256
N-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-N'-[3-[(1R)-1-methoxyethyl]phenyl]oxamide
CID 98765324
3-(hydroxymethyl)-N-[3-(1-methoxyethyl)phenyl]piperidine-1-carboxamide
CID 110923971
1-[(1-hydroxycycloheptyl)methyl]-3-[3-(1-methoxyethyl)phenyl]urea
CID 111431597
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-(1-methoxyethyl)phenyl]acetamide
CID 119768546
1-(4-hydroxy-2-methylpentyl)-3-[3-(1-methoxyethyl)phenyl]urea
CID 111453401
1-[[1-(2-methoxyethyl)cyclopropyl]methyl]-3-[3-(1-methoxyethyl)phenyl]urea
CID 71914833
4-[3-(1-methoxyethyl)anilino]cyclohexane-1-carboxylic acid
CID 122029796
(2S)-2-amino-N-[3-(1-methoxyethyl)phenyl]-3-phenylpropanamide
CID 119314874
(3aS,7aS)-N-[3-[(1R)-1-methoxyethyl]phenyl]-5-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxamide
CID 97261303
1-[3-(1-methoxyethyl)phenyl]-3-[(4-methylsulfinylphenyl)methyl]urea
CID 71860771
1-[(1S,2S,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-[4-(2-oxoazetidin-1-yl)phenyl]urea
CID 124733513

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-[3-[(1R)-1-methoxyethyl]phenyl]urea?
The IUPAC name of 1-[(1S,2S,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-[3-[(1R)-1-methoxyethyl]phenyl]urea (CID 124733086) is 1-[(1S,2S,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-[3-[(1R)-1-methoxyethyl]phenyl]urea.
What is the SMILES notation for 1-[(1S,2S,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-[3-[(1R)-1-methoxyethyl]phenyl]urea?
The canonical SMILES for 1-[(1S,2S,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-[3-[(1R)-1-methoxyethyl]phenyl]urea is CO[C@H](C)c1cccc(NC(=O)N[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2CO)c1.
What is the InChIKey of 1-[(1S,2S,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-[3-[(1R)-1-methoxyethyl]phenyl]urea?
The InChIKey is KFOXKXYRJZQTFU-WKOIVZFLSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-11(23-2)12-4-3-5-15(9-12)19-18(22)20-17-14-7-6-13(8-14)16(17)10-21/h3-5,9,11,13-14,16-17,21H,6-8,10H2,1-2H3,(H2,19,20,22)/t11-,13+,14+,16+,17+/m1/s1.
What are the key properties of 1-[(1S,2S,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-[3-[(1R)-1-methoxyethyl]phenyl]urea?
1-[(1S,2S,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-[3-[(1R)-1-methoxyethyl]phenyl]urea has a molecular weight of 318.42 g/mol, XLogP of 2.92, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-[3-[(1R)-1-methoxyethyl]phenyl]urea is sourced from PubChem (CID 124733086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).