1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(4-cyanobenzoyl)amino]urea

C18H22N4O2 — CID 49120421

IUPAC1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(4-cyanobenzoyl)amino]urea
SMILESCC(NC(=O)NNC(=O)c1ccc(C#N)cc1)C1CC2CCC1C2
InChIInChI=1S/C18H22N4O2/c1-11(16-9-13-4-7-15(16)8-13)20-18(24)22-21-17(23)14-5-2-12(10-19)3-6-14/h2-3,5-6,11,13,15-16H,4,7-9H2,1H3,(H,21,23)(H2,20,22,24)
InChIKeyWCBXAVNLDKAODV-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.33
Rot. Bonds3

About 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(4-cyanobenzoyl)amino]urea

1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(4-cyanobenzoyl)amino]urea (PubChem CID 49120421) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(4-cyanobenzoyl)amino]urea.

Molecular Properties

Compound Name1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(4-cyanobenzoyl)amino]urea
PubChem CID49120421
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(4-cyanobenzoyl)amino]urea
SMILESCC(NC(=O)NNC(=O)c1ccc(C#N)cc1)C1CC2CCC1C2
InChIInChI=1S/C18H22N4O2/c1-11(16-9-13-4-7-15(16)8-13)20-18(24)22-21-17(23)14-5-2-12(10-19)3-6-14/h2-3,5-6,11,13,15-16H,4,7-9H2,1H3,(H,21,23)(H2,20,22,24)
InChIKeyWCBXAVNLDKAODV-UHFFFAOYSA-N
XLogP2.33
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chlorobenzamide
CID 98202188
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chlorobenzamide
CID 6979705
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-cyanobenzenesulfonamide
CID 43080895
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-methoxybenzamide
CID 98233696
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]pyridine-4-carboxamide
CID 98104808
N'-(4-cyanobenzoyl)adamantane-2-carbohydrazide
CID 49037087
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-cyanoacetamide
CID 98150839
1-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-phenylurea
CID 98258446
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(carbamoylamino)benzamide
CID 78789513
4-[(2S)-3-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-hydroxypropoxy]benzonitrile
CID 124720750
4-benzamido-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]benzamide
CID 46561078
1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2-bromophenyl)urea
CID 98448632

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(4-cyanobenzoyl)amino]urea?
The IUPAC name of 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(4-cyanobenzoyl)amino]urea (CID 49120421) is 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(4-cyanobenzoyl)amino]urea.
What is the SMILES notation for 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(4-cyanobenzoyl)amino]urea?
The canonical SMILES for 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(4-cyanobenzoyl)amino]urea is CC(NC(=O)NNC(=O)c1ccc(C#N)cc1)C1CC2CCC1C2.
What is the InChIKey of 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(4-cyanobenzoyl)amino]urea?
The InChIKey is WCBXAVNLDKAODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-11(16-9-13-4-7-15(16)8-13)20-18(24)22-21-17(23)14-5-2-12(10-19)3-6-14/h2-3,5-6,11,13,15-16H,4,7-9H2,1H3,(H,21,23)(H2,20,22,24).
What are the key properties of 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(4-cyanobenzoyl)amino]urea?
1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(4-cyanobenzoyl)amino]urea has a molecular weight of 326.40 g/mol, XLogP of 2.33, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[(4-cyanobenzoyl)amino]urea is sourced from PubChem (CID 49120421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).