1-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-[1-(2,3-dichlorophenyl)ethyl]urea

C16H18Cl2N4O — CID 166027575

IUPAC1-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-[1-(2,3-dichlorophenyl)ethyl]urea
SMILESCC(NC(=O)N[C@@H]1C[C@@H]2CC[C@H]1N2C#N)c1cccc(Cl)c1Cl
InChIInChI=1S/C16H18Cl2N4O/c1-9(11-3-2-4-12(17)15(11)18)20-16(23)21-13-7-10-5-6-14(13)22(10)8-19/h2-4,9-10,13-14H,5-7H2,1H3,(H2,20,21,23)/t9?,10-,13+,14+/m0/s1
InChIKeyDWCCGDVVNYWQLX-WHTLWQDESA-N
MW353.25 g/mol
LogP3.44
Rot. Bonds3

About 1-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-[1-(2,3-dichlorophenyl)ethyl]urea

1-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-[1-(2,3-dichlorophenyl)ethyl]urea (PubChem CID 166027575) has the molecular formula C16H18Cl2N4O and a molecular weight of 353.25 g/mol. Its IUPAC name is 1-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-[1-(2,3-dichlorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-[1-(2,3-dichlorophenyl)ethyl]urea
PubChem CID166027575
Molecular FormulaC16H18Cl2N4O
Molecular Weight353.25 g/mol
Exact Mass352.09
IUPAC Name1-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-[1-(2,3-dichlorophenyl)ethyl]urea
SMILESCC(NC(=O)N[C@@H]1C[C@@H]2CC[C@H]1N2C#N)c1cccc(Cl)c1Cl
InChIInChI=1S/C16H18Cl2N4O/c1-9(11-3-2-4-12(17)15(11)18)20-16(23)21-13-7-10-5-6-14(13)22(10)8-19/h2-4,9-10,13-14H,5-7H2,1H3,(H2,20,21,23)/t9?,10-,13+,14+/m0/s1
InChIKeyDWCCGDVVNYWQLX-WHTLWQDESA-N
XLogP3.44
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.25
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-[(1S,2S,4R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]acetamide
CID 146382375
N-[1-(2,3-dichlorophenyl)ethyl]triazolidine-4-carboxamide
CID 134068685
(3S,5R)-1-cyclopropyl-N-[(1S)-1-(2,3-dichlorophenyl)ethyl]-5-methylpyrrolidin-3-amine
CID 97322592
2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-(2-methylpropoxy)-4-(1-methylpyrazol-4-yl)benzamide
CID 162690616
(3S)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(3,5-dichloro-4-fluorophenyl)pyrrolidine-3-carboxamide
CID 162690895
(1R,5R)-3-(3-chlorophenyl)-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 162690985
3-[1-(2,3-dichlorophenyl)ethyl]-1-methoxy-1-(1-methylpiperidin-4-yl)urea
CID 88868027
1-cyclopropyl-N-[1-(2,3-dichlorophenyl)ethyl]piperidin-4-amine
CID 103776460
cis-(1R,2S)-N-[(1S)-1-(2,3-dichlorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 95629666
1-cyclopropyl-3-[(1R)-1-(2,4-dichlorophenyl)ethyl]urea
CID 29023001
2-[1-(2,3-dichlorophenyl)ethylamino]propanoic acid
CID 103914711
(2R)-N-cyclopropyl-2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 8555307

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-[1-(2,3-dichlorophenyl)ethyl]urea?
The IUPAC name of 1-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-[1-(2,3-dichlorophenyl)ethyl]urea (CID 166027575) is 1-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-[1-(2,3-dichlorophenyl)ethyl]urea.
What is the SMILES notation for 1-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-[1-(2,3-dichlorophenyl)ethyl]urea?
The canonical SMILES for 1-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-[1-(2,3-dichlorophenyl)ethyl]urea is CC(NC(=O)N[C@@H]1C[C@@H]2CC[C@H]1N2C#N)c1cccc(Cl)c1Cl.
What is the InChIKey of 1-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-[1-(2,3-dichlorophenyl)ethyl]urea?
The InChIKey is DWCCGDVVNYWQLX-WHTLWQDESA-N. The full InChI is InChI=1S/C16H18Cl2N4O/c1-9(11-3-2-4-12(17)15(11)18)20-16(23)21-13-7-10-5-6-14(13)22(10)8-19/h2-4,9-10,13-14H,5-7H2,1H3,(H2,20,21,23)/t9?,10-,13+,14+/m0/s1.
What are the key properties of 1-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-[1-(2,3-dichlorophenyl)ethyl]urea?
1-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-[1-(2,3-dichlorophenyl)ethyl]urea has a molecular weight of 353.25 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-[1-(2,3-dichlorophenyl)ethyl]urea is sourced from PubChem (CID 166027575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).