3-[2-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide

C23H30N4O — CID 111634135

IUPAC3-[2-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESCCN/C(=N\CC1(c2ccccc2)CC1)NCCc1cccc(C(=O)NC)c1
InChIInChI=1S/C23H30N4O/c1-3-25-22(27-17-23(13-14-23)20-10-5-4-6-11-20)26-15-12-18-8-7-9-19(16-18)21(28)24-2/h4-11,16H,3,12-15,17H2,1-2H3,(H,24,28)(H2,25,26,27)
InChIKeyPBPLUVJIXKESCZ-UHFFFAOYSA-N
MW378.52 g/mol
LogP2.88
Rot. Bonds8

About 3-[2-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide

3-[2-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide (PubChem CID 111634135) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is 3-[2-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
PubChem CID111634135
Molecular FormulaC23H30N4O
Molecular Weight378.52 g/mol
Exact Mass378.24
IUPAC Name3-[2-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESCCN/C(=N\CC1(c2ccccc2)CC1)NCCc1cccc(C(=O)NC)c1
InChIInChI=1S/C23H30N4O/c1-3-25-22(27-17-23(13-14-23)20-10-5-4-6-11-20)26-15-12-18-8-7-9-19(16-18)21(28)24-2/h4-11,16H,3,12-15,17H2,1-2H3,(H,24,28)(H2,25,26,27)
InChIKeyPBPLUVJIXKESCZ-UHFFFAOYSA-N
XLogP2.88
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 52.88
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

3-[2-[[N-ethyl-N'-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633963
3-[2-[[N-ethyl-N'-[(1-phenylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668737
3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111136027
3-[2-[[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632801
3-[2-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111987294
3-[2-[[N-ethyl-N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111634345
3-[2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633984
3-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634659
3-[2-[[N'-[2-(diethylamino)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111634011
3-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111987974
3-[2-[[N'-[2-(cyclopropylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634142
3-[2-[[N'-(1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633217

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide?
The IUPAC name of 3-[2-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide (CID 111634135) is 3-[2-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide.
What is the SMILES notation for 3-[2-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide?
The canonical SMILES for 3-[2-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide is CCN/C(=N\CC1(c2ccccc2)CC1)NCCc1cccc(C(=O)NC)c1.
What is the InChIKey of 3-[2-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide?
The InChIKey is PBPLUVJIXKESCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O/c1-3-25-22(27-17-23(13-14-23)20-10-5-4-6-11-20)26-15-12-18-8-7-9-19(16-18)21(28)24-2/h4-11,16H,3,12-15,17H2,1-2H3,(H,24,28)(H2,25,26,27).
What are the key properties of 3-[2-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide?
3-[2-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide has a molecular weight of 378.52 g/mol, XLogP of 2.88, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-ethyl-N'-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide is sourced from PubChem (CID 111634135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).