2-chloro-1-(6-methoxynaphthalen-1-yl)ethanone;ethanol;guanidine;5-(6-methoxynaphthalen-1-yl)-1H-imidazol-2-amine;N-[5-(6-methoxynaphthalen-1-yl)-1H-imidazol-2-yl]acetamide

C46H50ClN9O6 — CID 167712617

IUPAC2-chloro-1-(6-methoxynaphthalen-1-yl)ethanone;ethanol;guanidine;5-(6-methoxynaphthalen-1-yl)-1H-imidazol-2-amine;N-[5-(6-methoxynaphthalen-1-yl)-1H-imidazol-2-yl]acetamide
SMILESCCO.COc1ccc2c(-c3cnc(N)[nH]3)cccc2c1.COc1ccc2c(-c3cnc(NC(C)=O)[nH]3)cccc2c1.COc1ccc2c(C(=O)CCl)cccc2c1.[H]N=C(N)N
InChIInChI=1S/C16H15N3O2.C14H13N3O.C13H11ClO2.C2H6O.CH5N3/c1-10(20)18-16-17-9-15(19-16)14-5-3-4-11-8-12(21-2)6-7-13(11)14;1-18-10-5-6-11-9(7-10)3-2-4-12(11)13-8-16-14(15)17-13;1-16-10-5-6-11-9(7-10)3-2-4-12(11)13(15)8-14;1-2-3;2-1(3)4/h3-9H,1-2H3,(H2,17,18,19,20);2-8H,1H3,(H3,15,16,17);2-7H,8H2,1H3;3H,2H2,1H3;(H5,2,3,4)
InChIKeyIXRXGCSBBXSIBX-UHFFFAOYSA-N
MW860.42 g/mol
LogP8.12
Rot. Bonds8

About 2-chloro-1-(6-methoxynaphthalen-1-yl)ethanone;ethanol;guanidine;5-(6-methoxynaphthalen-1-yl)-1H-imidazol-2-amine;N-[5-(6-methoxynaphthalen-1-yl)-1H-imidazol-2-yl]acetamide

2-chloro-1-(6-methoxynaphthalen-1-yl)ethanone;ethanol;guanidine;5-(6-methoxynaphthalen-1-yl)-1H-imidazol-2-amine;N-[5-(6-methoxynaphthalen-1-yl)-1H-imidazol-2-yl]acetamide (PubChem CID 167712617) has the molecular formula C46H50ClN9O6 and a molecular weight of 860.42 g/mol. Its IUPAC name is 2-chloro-1-(6-methoxynaphthalen-1-yl)ethanone;ethanol;guanidine;5-(6-methoxynaphthalen-1-yl)-1H-imidazol-2-amine;N-[5-(6-methoxynaphthalen-1-yl)-1H-imidazol-2-yl]acetamide.

Molecular Properties

Compound Name2-chloro-1-(6-methoxynaphthalen-1-yl)ethanone;ethanol;guanidine;5-(6-methoxynaphthalen-1-yl)-1H-imidazol-2-amine;N-[5-(6-methoxynaphthalen-1-yl)-1H-imidazol-2-yl]acetamide
PubChem CID167712617
Molecular FormulaC46H50ClN9O6
Molecular Weight860.42 g/mol
Exact Mass859.36
IUPAC Name2-chloro-1-(6-methoxynaphthalen-1-yl)ethanone;ethanol;guanidine;5-(6-methoxynaphthalen-1-yl)-1H-imidazol-2-amine;N-[5-(6-methoxynaphthalen-1-yl)-1H-imidazol-2-yl]acetamide
SMILESCCO.COc1ccc2c(-c3cnc(N)[nH]3)cccc2c1.COc1ccc2c(-c3cnc(NC(C)=O)[nH]3)cccc2c1.COc1ccc2c(C(=O)CCl)cccc2c1.[H]N=C(N)N
InChIInChI=1S/C16H15N3O2.C14H13N3O.C13H11ClO2.C2H6O.CH5N3/c1-10(20)18-16-17-9-15(19-16)14-5-3-4-11-8-12(21-2)6-7-13(11)14;1-18-10-5-6-11-9(7-10)3-2-4-12(11)13-8-16-14(15)17-13;1-16-10-5-6-11-9(7-10)3-2-4-12(11)13(15)8-14;1-2-3;2-1(3)4/h3-9H,1-2H3,(H2,17,18,19,20);2-8H,1H3,(H3,15,16,17);2-7H,8H2,1H3;3H,2H2,1H3;(H5,2,3,4)
InChIKeyIXRXGCSBBXSIBX-UHFFFAOYSA-N
XLogP8.12
TPSA253.36 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.42
LogP ≤ 58.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethane;N-[5-(6-methoxynaphthalen-1-yl)-1H-imidazol-2-yl]acetamide
CID 142853852
N-[5-(6-methoxynaphthalen-1-yl)-1H-imidazol-2-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 10368117
5-(7-methoxy-2-methylquinolin-4-yl)-1H-imidazol-2-amine
CID 11543384
N-[2-(7-methoxynaphthalen-1-yl)-2-oxoethyl]acetamide
CID 44541672
N-[5-(6-chloro-2-pyridinyl)-1H-imidazol-2-yl]acetamide
CID 170341058
2-amino-N-(2-ethyl-4-methoxyphenyl)-1H-imidazole-5-carboxamide
CID 141271018
(6-methoxynaphthalen-1-yl) acetate
CID 11424471
(6-methoxynaphthalen-1-yl)-(1,3-thiazol-5-yl)methanone
CID 54545916
(2-amino-5-methoxyphenyl)-isoquinolin-8-ylmethanone
CID 103133497
2-chloro-N-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]-5-pyrazol-1-ylbenzamide
CID 157017811
2-[5-(6-methoxynaphthalen-1-yl)-1,3-dioxan-2-yl]-2-(propylamino)acetamide
CID 67612053
6-methoxy-2-naphthalen-1-yl-1H-1,8-naphthyridin-4-one
CID 159730882

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(6-methoxynaphthalen-1-yl)ethanone;ethanol;guanidine;5-(6-methoxynaphthalen-1-yl)-1H-imidazol-2-amine;N-[5-(6-methoxynaphthalen-1-yl)-1H-imidazol-2-yl]acetamide?
The IUPAC name of 2-chloro-1-(6-methoxynaphthalen-1-yl)ethanone;ethanol;guanidine;5-(6-methoxynaphthalen-1-yl)-1H-imidazol-2-amine;N-[5-(6-methoxynaphthalen-1-yl)-1H-imidazol-2-yl]acetamide (CID 167712617) is 2-chloro-1-(6-methoxynaphthalen-1-yl)ethanone;ethanol;guanidine;5-(6-methoxynaphthalen-1-yl)-1H-imidazol-2-amine;N-[5-(6-methoxynaphthalen-1-yl)-1H-imidazol-2-yl]acetamide.
What is the SMILES notation for 2-chloro-1-(6-methoxynaphthalen-1-yl)ethanone;ethanol;guanidine;5-(6-methoxynaphthalen-1-yl)-1H-imidazol-2-amine;N-[5-(6-methoxynaphthalen-1-yl)-1H-imidazol-2-yl]acetamide?
The canonical SMILES for 2-chloro-1-(6-methoxynaphthalen-1-yl)ethanone;ethanol;guanidine;5-(6-methoxynaphthalen-1-yl)-1H-imidazol-2-amine;N-[5-(6-methoxynaphthalen-1-yl)-1H-imidazol-2-yl]acetamide is CCO.COc1ccc2c(-c3cnc(N)[nH]3)cccc2c1.COc1ccc2c(-c3cnc(NC(C)=O)[nH]3)cccc2c1.COc1ccc2c(C(=O)CCl)cccc2c1.[H]N=C(N)N.
What is the InChIKey of 2-chloro-1-(6-methoxynaphthalen-1-yl)ethanone;ethanol;guanidine;5-(6-methoxynaphthalen-1-yl)-1H-imidazol-2-amine;N-[5-(6-methoxynaphthalen-1-yl)-1H-imidazol-2-yl]acetamide?
The InChIKey is IXRXGCSBBXSIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2.C14H13N3O.C13H11ClO2.C2H6O.CH5N3/c1-10(20)18-16-17-9-15(19-16)14-5-3-4-11-8-12(21-2)6-7-13(11)14;1-18-10-5-6-11-9(7-10)3-2-4-12(11)13-8-16-14(15)17-13;1-16-10-5-6-11-9(7-10)3-2-4-12(11)13(15)8-14;1-2-3;2-1(3)4/h3-9H,1-2H3,(H2,17,18,19,20);2-8H,1H3,(H3,15,16,17);2-7H,8H2,1H3;3H,2H2,1H3;(H5,2,3,4).
What are the key properties of 2-chloro-1-(6-methoxynaphthalen-1-yl)ethanone;ethanol;guanidine;5-(6-methoxynaphthalen-1-yl)-1H-imidazol-2-amine;N-[5-(6-methoxynaphthalen-1-yl)-1H-imidazol-2-yl]acetamide?
2-chloro-1-(6-methoxynaphthalen-1-yl)ethanone;ethanol;guanidine;5-(6-methoxynaphthalen-1-yl)-1H-imidazol-2-amine;N-[5-(6-methoxynaphthalen-1-yl)-1H-imidazol-2-yl]acetamide has a molecular weight of 860.42 g/mol, XLogP of 8.12, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(6-methoxynaphthalen-1-yl)ethanone;ethanol;guanidine;5-(6-methoxynaphthalen-1-yl)-1H-imidazol-2-amine;N-[5-(6-methoxynaphthalen-1-yl)-1H-imidazol-2-yl]acetamide is sourced from PubChem (CID 167712617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).