3-[2-[[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide

C25H35N5O2 — CID 111631728

IUPAC3-[2-[[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC(C)CC)c1)NCCc1cccc(C(=O)NC)c1
InChIInChI=1S/C25H35N5O2/c1-5-18(3)30-24(32)22-12-8-10-20(16-22)17-29-25(27-6-2)28-14-13-19-9-7-11-21(15-19)23(31)26-4/h7-12,15-16,18H,5-6,13-14,17H2,1-4H3,(H,26,31)(H,30,32)(H2,27,28,29)
InChIKeyPVZMCRCZUOXYFY-UHFFFAOYSA-N
MW437.59 g/mol
LogP2.87
Rot. Bonds10

About 3-[2-[[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide

3-[2-[[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide (PubChem CID 111631728) has the molecular formula C25H35N5O2 and a molecular weight of 437.59 g/mol. Its IUPAC name is 3-[2-[[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
PubChem CID111631728
Molecular FormulaC25H35N5O2
Molecular Weight437.59 g/mol
Exact Mass437.28
IUPAC Name3-[2-[[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC(C)CC)c1)NCCc1cccc(C(=O)NC)c1
InChIInChI=1S/C25H35N5O2/c1-5-18(3)30-24(32)22-12-8-10-20(16-22)17-29-25(27-6-2)28-14-13-19-9-7-11-21(15-19)23(31)26-4/h7-12,15-16,18H,5-6,13-14,17H2,1-4H3,(H,26,31)(H,30,32)(H2,27,28,29)
InChIKeyPVZMCRCZUOXYFY-UHFFFAOYSA-N
XLogP2.87
TPSA94.62 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 110943750
3-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110943749
3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111136027
N-butan-2-yl-3-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111214098
N-butan-2-yl-3-[[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111169215
N-butan-2-yl-3-[[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide
CID 111362035
3-[2-[[N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631862
N-butan-2-yl-3-[[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]methyl]benzamide
CID 111339731
3-[[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111196174
N-butan-2-yl-4-[[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111395490
N-butan-2-yl-3-[[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111000898
N-butan-2-yl-3-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]benzamide
CID 110948290

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
The IUPAC name of 3-[2-[[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide (CID 111631728) is 3-[2-[[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide.
What is the SMILES notation for 3-[2-[[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
The canonical SMILES for 3-[2-[[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide is CCN/C(=N\Cc1cccc(C(=O)NC(C)CC)c1)NCCc1cccc(C(=O)NC)c1.
What is the InChIKey of 3-[2-[[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
The InChIKey is PVZMCRCZUOXYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O2/c1-5-18(3)30-24(32)22-12-8-10-20(16-22)17-29-25(27-6-2)28-14-13-19-9-7-11-21(15-19)23(31)26-4/h7-12,15-16,18H,5-6,13-14,17H2,1-4H3,(H,26,31)(H,30,32)(H2,27,28,29).
What are the key properties of 3-[2-[[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
3-[2-[[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide has a molecular weight of 437.59 g/mol, XLogP of 2.87, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N'-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide is sourced from PubChem (CID 111631728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).