N-ethyl-3-[[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide

C22H28N4O — CID 111856962

IUPACN-ethyl-3-[[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide
SMILESCCNC(=O)c1cccc(CN/C(=N/C)NCC2(c3ccccc3)CC2)c1
InChIInChI=1S/C22H28N4O/c1-3-24-20(27)18-9-7-8-17(14-18)15-25-21(23-2)26-16-22(12-13-22)19-10-5-4-6-11-19/h4-11,14H,3,12-13,15-16H2,1-2H3,(H,24,27)(H2,23,25,26)
InChIKeyHSEGXUATBPTEQC-UHFFFAOYSA-N
MW364.49 g/mol
LogP2.83
Rot. Bonds7

About N-ethyl-3-[[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide

N-ethyl-3-[[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide (PubChem CID 111856962) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is N-ethyl-3-[[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-ethyl-3-[[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide
PubChem CID111856962
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC NameN-ethyl-3-[[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide
SMILESCCNC(=O)c1cccc(CN/C(=N/C)NCC2(c3ccccc3)CC2)c1
InChIInChI=1S/C22H28N4O/c1-3-24-20(27)18-9-7-8-17(14-18)15-25-21(23-2)26-16-22(12-13-22)19-10-5-4-6-11-19/h4-11,14H,3,12-13,15-16H2,1-2H3,(H,24,27)(H2,23,25,26)
InChIKeyHSEGXUATBPTEQC-UHFFFAOYSA-N
XLogP2.83
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.83
H-Bond Donors ≤ 53
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-3-[[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111854808
N-ethyl-3-[[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111638338
3-[[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
CID 111639772
N-methyl-3-[[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111852772
3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-ethylbenzamide
CID 110953022
N-ethyl-4-[[[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111852452
1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111856762
1-ethyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111855693
1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856949
3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide;hydroiodide
CID 110917648
N-ethyl-3-[[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111359969
N-[3-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111856143

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N-ethyl-3-[[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide (CID 111856962) is N-ethyl-3-[[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N-ethyl-3-[[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N-ethyl-3-[[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide is CCNC(=O)c1cccc(CN/C(=N/C)NCC2(c3ccccc3)CC2)c1.
What is the InChIKey of N-ethyl-3-[[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide?
The InChIKey is HSEGXUATBPTEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O/c1-3-24-20(27)18-9-7-8-17(14-18)15-25-21(23-2)26-16-22(12-13-22)19-10-5-4-6-11-19/h4-11,14H,3,12-13,15-16H2,1-2H3,(H,24,27)(H2,23,25,26).
What are the key properties of N-ethyl-3-[[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide?
N-ethyl-3-[[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide has a molecular weight of 364.49 g/mol, XLogP of 2.83, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111856962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).