3,4,5-trimethoxy-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide

C21H27N3O4 — CID 22149198

IUPAC3,4,5-trimethoxy-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide
SMILESCOc1cc(C(=O)N/C(N)=N/CCCCc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C21H27N3O4/c1-26-17-13-16(14-18(27-2)19(17)28-3)20(25)24-21(22)23-12-8-7-11-15-9-5-4-6-10-15/h4-6,9-10,13-14H,7-8,11-12H2,1-3H3,(H3,22,23,24,25)
InChIKeyHIIDJDRWZXTWHJ-UHFFFAOYSA-N
MW385.46 g/mol
LogP2.78
Rot. Bonds9

About 3,4,5-trimethoxy-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide

3,4,5-trimethoxy-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide (PubChem CID 22149198) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide
PubChem CID22149198
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name3,4,5-trimethoxy-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide
SMILESCOc1cc(C(=O)N/C(N)=N/CCCCc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C21H27N3O4/c1-26-17-13-16(14-18(27-2)19(17)28-3)20(25)24-21(22)23-12-8-7-11-15-9-5-4-6-10-15/h4-6,9-10,13-14H,7-8,11-12H2,1-3H3,(H3,22,23,24,25)
InChIKeyHIIDJDRWZXTWHJ-UHFFFAOYSA-N
XLogP2.78
TPSA95.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Trimethobenzamide
CID 5577
Trimethobenzamide Hydrochloride
CID 68385
1-(3-Phenylprop-2-enyl)-4-(3,4,5-trimethoxybenzoyl)piperazine
CID 1048988
Tricetamide
CID 67763
N-Benzyl-3,4,5-trimethoxybenzamide
CID 736962
N-(azepane-1-carbothioyl)-3,4,5-trimethoxybenzamide
CID 1416665
3,4,5-triethoxy-N-(4-phenylbutan-2-yl)benzamide
CID 2915951
N-[2-(1-cyclohexen-1-yl)ethyl]-3,4,5-trimethoxybenzamide
CID 729877
N-(4,5-dihydro-1,3-thiazol-2-yl)-3,4,5-triethoxybenzamide
CID 771169
N-[1-(3,4-Dimethoxy-phenyl)-cyclopentylmethyl]-3,4,5-trimethoxy-benzamide
CID 2870146
N-(4-Methoxy-benzoyl)-N''-(4-phenyl-butyl)-guanidine
CID 9799052
N-(4-Butoxy-benzoyl)-N''-(4-phenyl-butyl)-guanidine
CID 10316911

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide (CID 22149198) is 3,4,5-trimethoxy-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide is COc1cc(C(=O)N/C(N)=N/CCCCc2ccccc2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide?
The InChIKey is HIIDJDRWZXTWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-26-17-13-16(14-18(27-2)19(17)28-3)20(25)24-21(22)23-12-8-7-11-15-9-5-4-6-10-15/h4-6,9-10,13-14H,7-8,11-12H2,1-3H3,(H3,22,23,24,25).
What are the key properties of 3,4,5-trimethoxy-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide?
3,4,5-trimethoxy-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide has a molecular weight of 385.46 g/mol, XLogP of 2.78, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[N'-(4-phenylbutyl)carbamimidoyl]benzamide is sourced from PubChem (CID 22149198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).