1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(4-chlorophenyl)-1-methylurea

C15H17ClN2O — CID 99936059

IUPAC1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(4-chlorophenyl)-1-methylurea
SMILESCN(C(=O)Nc1ccc(Cl)cc1)[C@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C15H17ClN2O/c1-18(14-9-10-2-3-11(14)8-10)15(19)17-13-6-4-12(16)5-7-13/h2-7,10-11,14H,8-9H2,1H3,(H,17,19)/t10-,11+,14-/m0/s1
InChIKeyVBPUHQSYDZQJKL-WDMOLILDSA-N
MW276.77 g/mol
LogP3.77
Rot. Bonds2

About 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(4-chlorophenyl)-1-methylurea

1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(4-chlorophenyl)-1-methylurea (PubChem CID 99936059) has the molecular formula C15H17ClN2O and a molecular weight of 276.77 g/mol. Its IUPAC name is 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(4-chlorophenyl)-1-methylurea.

Molecular Properties

Compound Name1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(4-chlorophenyl)-1-methylurea
PubChem CID99936059
Molecular FormulaC15H17ClN2O
Molecular Weight276.77 g/mol
Exact Mass276.10
IUPAC Name1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(4-chlorophenyl)-1-methylurea
SMILESCN(C(=O)Nc1ccc(Cl)cc1)[C@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C15H17ClN2O/c1-18(14-9-10-2-3-11(14)8-10)15(19)17-13-6-4-12(16)5-7-13/h2-7,10-11,14H,8-9H2,1H3,(H,17,19)/t10-,11+,14-/m0/s1
InChIKeyVBPUHQSYDZQJKL-WDMOLILDSA-N
XLogP3.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-1-[(1R,2S)-2-hydroxycyclohexyl]-1-methylurea
CID 95706051
N-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2,2-dichloro-N-methylacetamide
CID 6929386
3-(4-chlorophenyl)-1-methyl-1-piperidin-3-ylurea
CID 63643002
(1S,2S,3S,4R)-2-N,3-N-bis(4-chlorophenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 1100687
N-[(Z)-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-4-chlorobenzamide
CID 22524953
(1R,2S,4S)-N-(4-acetamidophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98514685
3-(4-chlorophenyl)-1-(1,3-dioxolan-2-ylmethyl)-1-methylurea
CID 3723720
4-[[(2-hydroxycyclohexyl)-methylcarbamoyl]amino]benzoic acid
CID 102633588
N-(4-methylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 42906596
1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(4-chlorophenyl)-1-ethylurea
CID 61231908
(1R,2R,4S)-N-(4-chlorophenyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 6979343
1-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-1-methyl-3-(4-nitrophenyl)urea
CID 43596808

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(4-chlorophenyl)-1-methylurea?
The IUPAC name of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(4-chlorophenyl)-1-methylurea (CID 99936059) is 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(4-chlorophenyl)-1-methylurea.
What is the SMILES notation for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(4-chlorophenyl)-1-methylurea?
The canonical SMILES for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(4-chlorophenyl)-1-methylurea is CN(C(=O)Nc1ccc(Cl)cc1)[C@H]1C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(4-chlorophenyl)-1-methylurea?
The InChIKey is VBPUHQSYDZQJKL-WDMOLILDSA-N. The full InChI is InChI=1S/C15H17ClN2O/c1-18(14-9-10-2-3-11(14)8-10)15(19)17-13-6-4-12(16)5-7-13/h2-7,10-11,14H,8-9H2,1H3,(H,17,19)/t10-,11+,14-/m0/s1.
What are the key properties of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(4-chlorophenyl)-1-methylurea?
1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(4-chlorophenyl)-1-methylurea has a molecular weight of 276.77 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(4-chlorophenyl)-1-methylurea is sourced from PubChem (CID 99936059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).