1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(3-chloro-4-methylphenyl)-1-methylurea

C16H22ClN3O — CID 61231067

IUPAC1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(3-chloro-4-methylphenyl)-1-methylurea
SMILESCc1ccc(NC(=O)N(C)C2CC3CCC(C2)N3)cc1Cl
InChIInChI=1S/C16H22ClN3O/c1-10-3-4-13(9-15(10)17)19-16(21)20(2)14-7-11-5-6-12(8-14)18-11/h3-4,9,11-12,14,18H,5-8H2,1-2H3,(H,19,21)
InChIKeyVJBHADHPKLRXDR-UHFFFAOYSA-N
MW307.82 g/mol
LogP3.40
Rot. Bonds2

About 1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(3-chloro-4-methylphenyl)-1-methylurea

1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(3-chloro-4-methylphenyl)-1-methylurea (PubChem CID 61231067) 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-(3-chloro-4-methylphenyl)-1-methylurea.

Molecular Properties

Compound Name1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(3-chloro-4-methylphenyl)-1-methylurea
PubChem CID61231067
Molecular FormulaC16H22ClN3O
Molecular Weight307.82 g/mol
Exact Mass307.15
IUPAC Name1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(3-chloro-4-methylphenyl)-1-methylurea
SMILESCc1ccc(NC(=O)N(C)C2CC3CCC(C2)N3)cc1Cl
InChIInChI=1S/C16H22ClN3O/c1-10-3-4-13(9-15(10)17)19-16(21)20(2)14-7-11-5-6-12(8-14)18-11/h3-4,9,11-12,14,18H,5-8H2,1-2H3,(H,19,21)
InChIKeyVJBHADHPKLRXDR-UHFFFAOYSA-N
XLogP3.40
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(2,5-dichlorophenyl)-1-methylurea
CID 61233157
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-chloro-N,3-dimethylbenzamide
CID 115760408
1-cyclopropyl-3-[3-[[cyclopropyl(methyl)carbamoyl]amino]-4-methylphenyl]-1-methylurea
CID 47053336
N-(3-chloro-4-methylphenyl)-2-[methyl(piperidin-4-yl)amino]acetamide
CID 43607404
N-(3-chloro-4-methylphenyl)-2-[methyl(piperidin-3-yl)amino]acetamide
CID 63642155
2-[acetyl(cyclopropyl)amino]-N-(3-chloro-4-methylphenyl)acetamide
CID 113158419
N-[(3-chloro-4-methylphenyl)methyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride
CID 120836502
1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(4-chlorophenyl)-1-ethylurea
CID 61231908
3-(3-chloro-4-methylphenyl)-1-cyclopropyl-1-(pyridin-4-ylmethyl)urea
CID 24535898
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-hydroxy-N,4-dimethylbenzamide
CID 61232203
2-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-N-(4-chlorophenyl)acetamide
CID 61231081
2-chloro-5-[[methyl(oxan-4-yl)carbamoyl]amino]benzoic acid
CID 61202978

Frequently Asked Questions

What is the IUPAC name of 1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(3-chloro-4-methylphenyl)-1-methylurea?
The IUPAC name of 1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(3-chloro-4-methylphenyl)-1-methylurea (CID 61231067) is 1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(3-chloro-4-methylphenyl)-1-methylurea.
What is the SMILES notation for 1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(3-chloro-4-methylphenyl)-1-methylurea?
The canonical SMILES for 1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(3-chloro-4-methylphenyl)-1-methylurea is Cc1ccc(NC(=O)N(C)C2CC3CCC(C2)N3)cc1Cl.
What is the InChIKey of 1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(3-chloro-4-methylphenyl)-1-methylurea?
The InChIKey is VJBHADHPKLRXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-10-3-4-13(9-15(10)17)19-16(21)20(2)14-7-11-5-6-12(8-14)18-11/h3-4,9,11-12,14,18H,5-8H2,1-2H3,(H,19,21).
What are the key properties of 1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(3-chloro-4-methylphenyl)-1-methylurea?
1-(8-azabicyclo[3.2.1]octan-3-yl)-3-(3-chloro-4-methylphenyl)-1-methylurea has a molecular weight of 307.82 g/mol, XLogP of 3.40, 2 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-(3-chloro-4-methylphenyl)-1-methylurea is sourced from PubChem (CID 61231067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).