(4-amino-5-chloro-2-methoxyphenyl)-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)methanone

C18H23ClN2O2 — CID 119747137

IUPAC(4-amino-5-chloro-2-methoxyphenyl)-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)methanone
SMILESCOc1cc(N)c(Cl)cc1C(=O)N1CC2CC3CC(C2)CC1C3
InChIInChI=1S/C18H23ClN2O2/c1-23-17-8-16(20)15(19)7-14(17)18(22)21-9-12-3-10-2-11(4-12)6-13(21)5-10/h7-8,10-13H,2-6,9,20H2,1H3
InChIKeyGGRDSFWSHQUIJW-UHFFFAOYSA-N
MW334.85 g/mol
LogP3.58
Rot. Bonds2

About (4-amino-5-chloro-2-methoxyphenyl)-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)methanone

(4-amino-5-chloro-2-methoxyphenyl)-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)methanone (PubChem CID 119747137) has the molecular formula C18H23ClN2O2 and a molecular weight of 334.85 g/mol. Its IUPAC name is (4-amino-5-chloro-2-methoxyphenyl)-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)methanone.

Molecular Properties

Compound Name(4-amino-5-chloro-2-methoxyphenyl)-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)methanone
PubChem CID119747137
Molecular FormulaC18H23ClN2O2
Molecular Weight334.85 g/mol
Exact Mass334.14
IUPAC Name(4-amino-5-chloro-2-methoxyphenyl)-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)methanone
SMILESCOc1cc(N)c(Cl)cc1C(=O)N1CC2CC3CC(C2)CC1C3
InChIInChI=1S/C18H23ClN2O2/c1-23-17-8-16(20)15(19)7-14(17)18(22)21-9-12-3-10-2-11(4-12)6-13(21)5-10/h7-8,10-13H,2-6,9,20H2,1H3
InChIKeyGGRDSFWSHQUIJW-UHFFFAOYSA-N
XLogP3.58
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-amino-5-chloro-2-methoxyphenyl)-(2-methyl-4-phenylpyrrolidin-1-yl)methanone
CID 119790959
(4-amino-5-chloro-2-methoxyphenyl)-(2,6-dimethylmorpholin-4-yl)methanone;hydrochloride
CID 119669799
(4-amino-5-chloro-2-methoxyphenyl)-[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 119797169
(4-amino-5-chloro-2-methoxyphenyl)-piperidin-1-ylmethanone
CID 110465007
(4-amino-5-chloro-2-methoxyphenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 90104894
(4-amino-5-chloro-2-methoxyphenyl)-(3-aminopiperidin-1-yl)methanone
CID 122080175
(4-amino-5-chloro-2-methoxyphenyl)-(2-methylmorpholin-4-yl)methanone;hydrochloride
CID 119698736
(4-amino-5-chloro-2-methoxyphenyl)-[3-(2-methylpropyl)pyrrolidin-1-yl]methanone
CID 119781937
N-[4-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-2-chloro-5-methoxyphenyl]prop-2-ynamide
CID 166419554
1-(4-amino-5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide;hydrochloride
CID 119673960
sodium 4-amino-5-chloro-2-methoxybenzoate
CID 24820370
(4-amino-5-chloro-2-methoxyphenyl)-[(1S,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 98067118

Frequently Asked Questions

What is the IUPAC name of (4-amino-5-chloro-2-methoxyphenyl)-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)methanone?
The IUPAC name of (4-amino-5-chloro-2-methoxyphenyl)-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)methanone (CID 119747137) is (4-amino-5-chloro-2-methoxyphenyl)-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)methanone.
What is the SMILES notation for (4-amino-5-chloro-2-methoxyphenyl)-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)methanone?
The canonical SMILES for (4-amino-5-chloro-2-methoxyphenyl)-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)methanone is COc1cc(N)c(Cl)cc1C(=O)N1CC2CC3CC(C2)CC1C3.
What is the InChIKey of (4-amino-5-chloro-2-methoxyphenyl)-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)methanone?
The InChIKey is GGRDSFWSHQUIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O2/c1-23-17-8-16(20)15(19)7-14(17)18(22)21-9-12-3-10-2-11(4-12)6-13(21)5-10/h7-8,10-13H,2-6,9,20H2,1H3.
What are the key properties of (4-amino-5-chloro-2-methoxyphenyl)-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)methanone?
(4-amino-5-chloro-2-methoxyphenyl)-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)methanone has a molecular weight of 334.85 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-5-chloro-2-methoxyphenyl)-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)methanone is sourced from PubChem (CID 119747137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).