1-acenaphthylen-5-yl-2-(4-methoxynaphthalen-1-yl)-1-methylguanidine

C25H21N3O — CID 67672400

IUPAC1-acenaphthylen-5-yl-2-(4-methoxynaphthalen-1-yl)-1-methylguanidine
SMILESCOc1ccc(/N=C(\N)N(C)c2ccc3c4c(cccc24)C=C3)c2ccccc12
InChIInChI=1S/C25H21N3O/c1-28(22-14-12-17-11-10-16-6-5-9-20(22)24(16)17)25(26)27-21-13-15-23(29-2)19-8-4-3-7-18(19)21/h3-15H,1-2H3,(H2,26,27)
InChIKeyWIIORLKCTFNXSM-UHFFFAOYSA-N
MW379.46 g/mol
LogP5.57
Rot. Bonds3

About 1-acenaphthylen-5-yl-2-(4-methoxynaphthalen-1-yl)-1-methylguanidine

1-acenaphthylen-5-yl-2-(4-methoxynaphthalen-1-yl)-1-methylguanidine (PubChem CID 67672400) has the molecular formula C25H21N3O and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-acenaphthylen-5-yl-2-(4-methoxynaphthalen-1-yl)-1-methylguanidine.

Molecular Properties

Compound Name1-acenaphthylen-5-yl-2-(4-methoxynaphthalen-1-yl)-1-methylguanidine
PubChem CID67672400
Molecular FormulaC25H21N3O
Molecular Weight379.46 g/mol
Exact Mass379.17
IUPAC Name1-acenaphthylen-5-yl-2-(4-methoxynaphthalen-1-yl)-1-methylguanidine
SMILESCOc1ccc(/N=C(\N)N(C)c2ccc3c4c(cccc24)C=C3)c2ccccc12
InChIInChI=1S/C25H21N3O/c1-28(22-14-12-17-11-10-16-6-5-9-20(22)24(16)17)25(26)27-21-13-15-23(29-2)19-8-4-3-7-18(19)21/h3-15H,1-2H3,(H2,26,27)
InChIKeyWIIORLKCTFNXSM-UHFFFAOYSA-N
XLogP5.57
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.46
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Cns-1237
CID 9907241
6,6-Dimethyl-1-[3-(naphthalen-2-yloxymethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 19417502
1-(3-Methoxyphenyl)-1-methyl-2-naphthalen-1-ylguanidine
CID 44287170
6,6-Dimethyl-1-[3-(1-naphthyloxymethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 462467
N-(4-methoxyphenyl)benzo[cd]indol-2-amine
CID 759535
N'-(4-methoxyphenyl)-1,3-dihydrobenzo[de]isoquinoline-2-carboximidamide
CID 44375641
N-(4-Benzyloxy-3-naphthalen-1-yl-phenyl)-N''-methyl-guanidine
CID 44384438
18-(3-Methoxyphenyl)-15-(4-methoxyphenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine
CID 44634534
[6-(4-Fluoro-2-methoxyphenyl)-2,2,4-trimethyl-5-phenylquinolin-1-yl]methanamine
CID 69286877
5-Fluoro-6-methoxy-1-methyl-1,2-dihydrobenzo[e]indole-3-carboximidamide
CID 155408445
1-Acenaphthylen-5-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 173153265
N,N'-Bis(2,6-bis(diphenylmethyl)-4-methoxyphenyl)imidazol-2-ylidene
CID 121237529

Frequently Asked Questions

What is the IUPAC name of 1-acenaphthylen-5-yl-2-(4-methoxynaphthalen-1-yl)-1-methylguanidine?
The IUPAC name of 1-acenaphthylen-5-yl-2-(4-methoxynaphthalen-1-yl)-1-methylguanidine (CID 67672400) is 1-acenaphthylen-5-yl-2-(4-methoxynaphthalen-1-yl)-1-methylguanidine.
What is the SMILES notation for 1-acenaphthylen-5-yl-2-(4-methoxynaphthalen-1-yl)-1-methylguanidine?
The canonical SMILES for 1-acenaphthylen-5-yl-2-(4-methoxynaphthalen-1-yl)-1-methylguanidine is COc1ccc(/N=C(\N)N(C)c2ccc3c4c(cccc24)C=C3)c2ccccc12.
What is the InChIKey of 1-acenaphthylen-5-yl-2-(4-methoxynaphthalen-1-yl)-1-methylguanidine?
The InChIKey is WIIORLKCTFNXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O/c1-28(22-14-12-17-11-10-16-6-5-9-20(22)24(16)17)25(26)27-21-13-15-23(29-2)19-8-4-3-7-18(19)21/h3-15H,1-2H3,(H2,26,27).
What are the key properties of 1-acenaphthylen-5-yl-2-(4-methoxynaphthalen-1-yl)-1-methylguanidine?
1-acenaphthylen-5-yl-2-(4-methoxynaphthalen-1-yl)-1-methylguanidine has a molecular weight of 379.46 g/mol, XLogP of 5.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acenaphthylen-5-yl-2-(4-methoxynaphthalen-1-yl)-1-methylguanidine is sourced from PubChem (CID 67672400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).