N-[2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide

C20H34N4O4 — CID 111376848

IUPACN-[2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCCNC(=O)C(C)(C)C
InChIInChI=1S/C20H34N4O4/c1-8-21-19(23-10-9-22-18(25)20(2,3)4)24-13-14-11-15(26-5)17(28-7)16(12-14)27-6/h11-12H,8-10,13H2,1-7H3,(H,22,25)(H2,21,23,24)
InChIKeyAWYIETDHCKRLPL-UHFFFAOYSA-N
MW394.52 g/mol
LogP1.93
Rot. Bonds9

About N-[2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide

N-[2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide (PubChem CID 111376848) has the molecular formula C20H34N4O4 and a molecular weight of 394.52 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
PubChem CID111376848
Molecular FormulaC20H34N4O4
Molecular Weight394.52 g/mol
Exact Mass394.26
IUPAC NameN-[2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCCNC(=O)C(C)(C)C
InChIInChI=1S/C20H34N4O4/c1-8-21-19(23-10-9-22-18(25)20(2,3)4)24-13-14-11-15(26-5)17(28-7)16(12-14)27-6/h11-12H,8-10,13H2,1-7H3,(H,22,25)(H2,21,23,24)
InChIKeyAWYIETDHCKRLPL-UHFFFAOYSA-N
XLogP1.93
TPSA93.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 51.93
H-Bond Donors ≤ 53
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

1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111605617
1-ethyl-3-(3-methoxypropyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 110975117
1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377102
1-ethyl-3-(4-methylsulfanylbutyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111626616
N-[2-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111244201
1-(3-anilinopropyl)-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376808
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377350
N-[2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111231884
N-cyclopropyl-4-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]butanamide;hydroiodide
CID 111376381
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide
CID 110966081
1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376250
tert-butyl N-[2-[[N-ethyl-N'-[(3-methoxy-4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111883755

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide (CID 111376848) is N-[2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide is CCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCCNC(=O)C(C)(C)C.
What is the InChIKey of N-[2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
The InChIKey is AWYIETDHCKRLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O4/c1-8-21-19(23-10-9-22-18(25)20(2,3)4)24-13-14-11-15(26-5)17(28-7)16(12-14)27-6/h11-12H,8-10,13H2,1-7H3,(H,22,25)(H2,21,23,24).
What are the key properties of N-[2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
N-[2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide has a molecular weight of 394.52 g/mol, XLogP of 1.93, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 111376848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).