1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(4-chlorophenyl)-1-ethylurea

C16H22ClN3O — CID 61231908

IUPAC1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(4-chlorophenyl)-1-ethylurea
SMILESCCN(C(=O)Nc1ccc(Cl)cc1)C1CC2CCC(C1)N2
InChIInChI=1S/C16H22ClN3O/c1-2-20(15-9-13-7-8-14(10-15)18-13)16(21)19-12-5-3-11(17)4-6-12/h3-6,13-15,18H,2,7-10H2,1H3,(H,19,21)
InChIKeyZAAHIARAEMTJJN-UHFFFAOYSA-N
MW307.82 g/mol
LogP3.48
Rot. Bonds3

About 1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(4-chlorophenyl)-1-ethylurea

1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(4-chlorophenyl)-1-ethylurea (PubChem CID 61231908) has the molecular formula C16H22ClN3O and a molecular weight of 307.82 g/mol. Its IUPAC name is 1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(4-chlorophenyl)-1-ethylurea.

Molecular Properties

Compound Name1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(4-chlorophenyl)-1-ethylurea
PubChem CID61231908
Molecular FormulaC16H22ClN3O
Molecular Weight307.82 g/mol
Exact Mass307.15
IUPAC Name1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(4-chlorophenyl)-1-ethylurea
SMILESCCN(C(=O)Nc1ccc(Cl)cc1)C1CC2CCC(C1)N2
InChIInChI=1S/C16H22ClN3O/c1-2-20(15-9-13-7-8-14(10-15)18-13)16(21)19-12-5-3-11(17)4-6-12/h3-6,13-15,18H,2,7-10H2,1H3,(H,19,21)
InChIKeyZAAHIARAEMTJJN-UHFFFAOYSA-N
XLogP3.48
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-N-(4-chlorophenyl)acetamide
CID 61231081
3-(4-chlorophenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-1-ethylurea
CID 97444759
N-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-3,4-difluorobenzamide
CID 61231707
2-[4-[[cyclopropyl(ethyl)carbamoyl]amino]phenyl]acetic acid
CID 61196177
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-fluorophenyl)urea
CID 108866926
1-(4-aminocyclohexyl)-3-(3-chlorophenyl)-1-ethylurea
CID 79115256
3-(4-chlorophenyl)-1-piperidin-3-yl-1-propylurea
CID 63637628
1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(3-chloro-4-methylphenyl)-1-methylurea
CID 61231067
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-chloro-N-methylbenzamide
CID 61232970
N-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethylpyridine-4-carboxamide
CID 61230749
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-chlorophenyl)-N-methylacetamide
CID 61232593
1-(8-azabicyclo[3.2.1]octan-3-yl)-1,3,3-triethylurea
CID 79161480

Frequently Asked Questions

What is the IUPAC name of 1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(4-chlorophenyl)-1-ethylurea?
The IUPAC name of 1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(4-chlorophenyl)-1-ethylurea (CID 61231908) is 1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(4-chlorophenyl)-1-ethylurea.
What is the SMILES notation for 1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(4-chlorophenyl)-1-ethylurea?
The canonical SMILES for 1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(4-chlorophenyl)-1-ethylurea is CCN(C(=O)Nc1ccc(Cl)cc1)C1CC2CCC(C1)N2.
What is the InChIKey of 1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(4-chlorophenyl)-1-ethylurea?
The InChIKey is ZAAHIARAEMTJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-2-20(15-9-13-7-8-14(10-15)18-13)16(21)19-12-5-3-11(17)4-6-12/h3-6,13-15,18H,2,7-10H2,1H3,(H,19,21).
What are the key properties of 1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(4-chlorophenyl)-1-ethylurea?
1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(4-chlorophenyl)-1-ethylurea has a molecular weight of 307.82 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(4-chlorophenyl)-1-ethylurea is sourced from PubChem (CID 61231908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).