N,N-diethyl-4-[[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]methyl]benzamide

C25H34N4O — CID 111855460

IUPACN,N-diethyl-4-[[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]methyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(CN/C(=N/C)NCC2(c3ccccc3)CCC2)cc1
InChIInChI=1S/C25H34N4O/c1-4-29(5-2)23(30)21-14-12-20(13-15-21)18-27-24(26-3)28-19-25(16-9-17-25)22-10-7-6-8-11-22/h6-8,10-15H,4-5,9,16-19H2,1-3H3,(H2,26,27,28)
InChIKeyUUPYVUJFANMPCU-UHFFFAOYSA-N
MW406.57 g/mol
LogP3.96
Rot. Bonds8

About N,N-diethyl-4-[[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]methyl]benzamide

N,N-diethyl-4-[[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]methyl]benzamide (PubChem CID 111855460) has the molecular formula C25H34N4O and a molecular weight of 406.57 g/mol. Its IUPAC name is N,N-diethyl-4-[[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]methyl]benzamide
PubChem CID111855460
Molecular FormulaC25H34N4O
Molecular Weight406.57 g/mol
Exact Mass406.27
IUPAC NameN,N-diethyl-4-[[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]methyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(CN/C(=N/C)NCC2(c3ccccc3)CCC2)cc1
InChIInChI=1S/C25H34N4O/c1-4-29(5-2)23(30)21-14-12-20(13-15-21)18-27-24(26-3)28-19-25(16-9-17-25)22-10-7-6-8-11-22/h6-8,10-15H,4-5,9,16-19H2,1-3H3,(H2,26,27,28)
InChIKeyUUPYVUJFANMPCU-UHFFFAOYSA-N
XLogP3.96
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 53.96
H-Bond Donors ≤ 52
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

N-ethyl-4-[[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111852452
N-methyl-4-[[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111852715
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855075
N-ethyl-3-[[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111854808
2-methyl-N-[4-[[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]methyl]phenyl]propanamide;hydroiodide
CID 111855179
1-[4-[[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111854681
2-methyl-1-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine
CID 111854734
4-[[[N-[[1-(3-chlorophenyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111872908
N,N-diethyl-4-[[(1-phenylcyclopropanecarbonyl)amino]methyl]benzamide
CID 34833770
4-[[[N-[[1-(3-fluorophenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874702
4-[[[N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111875245
N-methyl-3-[[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111852772

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N,N-diethyl-4-[[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]methyl]benzamide (CID 111855460) is N,N-diethyl-4-[[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N,N-diethyl-4-[[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N,N-diethyl-4-[[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]methyl]benzamide is CCN(CC)C(=O)c1ccc(CN/C(=N/C)NCC2(c3ccccc3)CCC2)cc1.
What is the InChIKey of N,N-diethyl-4-[[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]methyl]benzamide?
The InChIKey is UUPYVUJFANMPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O/c1-4-29(5-2)23(30)21-14-12-20(13-15-21)18-27-24(26-3)28-19-25(16-9-17-25)22-10-7-6-8-11-22/h6-8,10-15H,4-5,9,16-19H2,1-3H3,(H2,26,27,28).
What are the key properties of N,N-diethyl-4-[[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]methyl]benzamide?
N,N-diethyl-4-[[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]methyl]benzamide has a molecular weight of 406.57 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111855460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).