1-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(3-methylphenyl)urea

C17H24N2O — CID 98329753

IUPAC1-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)c1
InChIInChI=1S/C17H24N2O/c1-11-4-3-5-15(8-11)19-17(20)18-12(2)16-10-13-6-7-14(16)9-13/h3-5,8,12-14,16H,6-7,9-10H2,1-2H3,(H2,18,19,20)/t12-,13+,14+,16+/m1/s1
InChIKeyLMBPCPDQHYOTBR-HOSILWTGSA-N
MW272.39 g/mol
LogP3.94
Rot. Bonds3

About 1-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(3-methylphenyl)urea

1-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(3-methylphenyl)urea (PubChem CID 98329753) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 1-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(3-methylphenyl)urea
PubChem CID98329753
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name1-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)c1
InChIInChI=1S/C17H24N2O/c1-11-4-3-5-15(8-11)19-17(20)18-12(2)16-10-13-6-7-14(16)9-13/h3-5,8,12-14,16H,6-7,9-10H2,1-2H3,(H2,18,19,20)/t12-,13+,14+,16+/m1/s1
InChIKeyLMBPCPDQHYOTBR-HOSILWTGSA-N
XLogP3.94
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 1-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(3-methylphenyl)urea with MolForge

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Related Compounds

1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-chlorophenyl)urea
CID 3091316
1-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-phenylurea
CID 98258446
2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 46561010
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylbenzamide
CID 98205461
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-(3,4-dichlorophenyl)urea
CID 98228228
1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(2,3-dimethylphenyl)urea
CID 6465340
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-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2-bromophenyl)urea
CID 98448632
N-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]-3-methylbenzamide
CID 51163154
1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-naphthalen-1-ylurea
CID 18285320
2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(3-bromophenyl)acetamide
CID 43082122

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(3-methylphenyl)urea (CID 98329753) is 1-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)c1.
What is the InChIKey of 1-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(3-methylphenyl)urea?
The InChIKey is LMBPCPDQHYOTBR-HOSILWTGSA-N. The full InChI is InChI=1S/C17H24N2O/c1-11-4-3-5-15(8-11)19-17(20)18-12(2)16-10-13-6-7-14(16)9-13/h3-5,8,12-14,16H,6-7,9-10H2,1-2H3,(H2,18,19,20)/t12-,13+,14+,16+/m1/s1.
What are the key properties of 1-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(3-methylphenyl)urea?
1-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(3-methylphenyl)urea has a molecular weight of 272.39 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 98329753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).