1-(4-butoxyphenyl)-3-(1,2-dihydroacenaphthylen-5-yl)-1,3-dimethylguanidine

C25H29N3O — CID 18751858

IUPAC1-(4-butoxyphenyl)-3-(1,2-dihydroacenaphthylen-5-yl)-1,3-dimethylguanidine
SMILES[H]/N=C(\N(C)c1ccc(OCCCC)cc1)N(C)c1ccc2c3c(cccc13)CC2
InChIInChI=1S/C25H29N3O/c1-4-5-17-29-21-14-12-20(13-15-21)27(2)25(26)28(3)23-16-11-19-10-9-18-7-6-8-22(23)24(18)19/h6-8,11-16,26H,4-5,9-10,17H2,1-3H3/b26-25+
InChIKeyNBFOXRCHKCRZFN-OCEACIFDSA-N
MW387.53 g/mol
LogP5.62
Rot. Bonds6

About 1-(4-butoxyphenyl)-3-(1,2-dihydroacenaphthylen-5-yl)-1,3-dimethylguanidine

1-(4-butoxyphenyl)-3-(1,2-dihydroacenaphthylen-5-yl)-1,3-dimethylguanidine (PubChem CID 18751858) has the molecular formula C25H29N3O and a molecular weight of 387.53 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-3-(1,2-dihydroacenaphthylen-5-yl)-1,3-dimethylguanidine.

Molecular Properties

Compound Name1-(4-butoxyphenyl)-3-(1,2-dihydroacenaphthylen-5-yl)-1,3-dimethylguanidine
PubChem CID18751858
Molecular FormulaC25H29N3O
Molecular Weight387.53 g/mol
Exact Mass387.23
IUPAC Name1-(4-butoxyphenyl)-3-(1,2-dihydroacenaphthylen-5-yl)-1,3-dimethylguanidine
SMILES[H]/N=C(\N(C)c1ccc(OCCCC)cc1)N(C)c1ccc2c3c(cccc13)CC2
InChIInChI=1S/C25H29N3O/c1-4-5-17-29-21-14-12-20(13-15-21)27(2)25(26)28(3)23-16-11-19-10-9-18-7-6-8-22(23)24(18)19/h6-8,11-16,26H,4-5,9-10,17H2,1-3H3/b26-25+
InChIKeyNBFOXRCHKCRZFN-OCEACIFDSA-N
XLogP5.62
TPSA39.56 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.53
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1,2-dihydroacenaphthylen-5-yl)-3-(2,3-dimethylphenyl)-1,3-dimethylguanidine
CID 18751702
1,2-bis(1,2-dihydroacenaphthylen-5-yl)-1-methylguanidine
CID 18751924
8-N,8-N,22-N,22-N-tetrakis(4-butoxyphenyl)-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine
CID 58890322
4-[2-(4-butoxy-N-methylanilino)ethyl]-1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-ol
CID 21300799
N-methyl-N-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]acetamide
CID 102225702
4-hexoxy-N,N-dimethylaniline
CID 19782341
4-butoxybenzenecarboximidamide
CID 3015454
4-butoxy-N-[4-[4-[4-[4-(4-butoxy-N-(4-butoxyphenyl)anilino)phenoxy]phenoxy]phenoxy]phenyl]-N-(4-butoxyphenyl)aniline
CID 139670251
N-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]-N-phenyl-1,2-dihydroacenaphthylen-5-amine
CID 19688920
N-methyl-N-(4-octoxyphenyl)prop-2-enamide
CID 134245809
1-N,6-N-bis(4-butoxy-2,6-dimethylphenyl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine
CID 59309025
3-amino-N-methyl-N-(4-propoxyphenyl)propanamide
CID 98784032

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)-3-(1,2-dihydroacenaphthylen-5-yl)-1,3-dimethylguanidine?
The IUPAC name of 1-(4-butoxyphenyl)-3-(1,2-dihydroacenaphthylen-5-yl)-1,3-dimethylguanidine (CID 18751858) is 1-(4-butoxyphenyl)-3-(1,2-dihydroacenaphthylen-5-yl)-1,3-dimethylguanidine.
What is the SMILES notation for 1-(4-butoxyphenyl)-3-(1,2-dihydroacenaphthylen-5-yl)-1,3-dimethylguanidine?
The canonical SMILES for 1-(4-butoxyphenyl)-3-(1,2-dihydroacenaphthylen-5-yl)-1,3-dimethylguanidine is [H]/N=C(\N(C)c1ccc(OCCCC)cc1)N(C)c1ccc2c3c(cccc13)CC2.
What is the InChIKey of 1-(4-butoxyphenyl)-3-(1,2-dihydroacenaphthylen-5-yl)-1,3-dimethylguanidine?
The InChIKey is NBFOXRCHKCRZFN-OCEACIFDSA-N. The full InChI is InChI=1S/C25H29N3O/c1-4-5-17-29-21-14-12-20(13-15-21)27(2)25(26)28(3)23-16-11-19-10-9-18-7-6-8-22(23)24(18)19/h6-8,11-16,26H,4-5,9-10,17H2,1-3H3/b26-25+.
What are the key properties of 1-(4-butoxyphenyl)-3-(1,2-dihydroacenaphthylen-5-yl)-1,3-dimethylguanidine?
1-(4-butoxyphenyl)-3-(1,2-dihydroacenaphthylen-5-yl)-1,3-dimethylguanidine has a molecular weight of 387.53 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)-3-(1,2-dihydroacenaphthylen-5-yl)-1,3-dimethylguanidine is sourced from PubChem (CID 18751858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).