N-butan-2-yl-3-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]propanamide

C23H32N4O — CID 111356850

IUPACN-butan-2-yl-3-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]propanamide
SMILESCCC(C)NC(=O)CCN/C(=N\C)NCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H32N4O/c1-4-18(2)27-22(28)15-16-25-23(24-3)26-17-21(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,18,21H,4,15-17H2,1-3H3,(H,27,28)(H2,24,25,26)
InChIKeyBJRGYNBTXIIJBM-UHFFFAOYSA-N
MW380.54 g/mol
LogP3.29
Rot. Bonds9

About N-butan-2-yl-3-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]propanamide

N-butan-2-yl-3-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]propanamide (PubChem CID 111356850) has the molecular formula C23H32N4O and a molecular weight of 380.54 g/mol. Its IUPAC name is N-butan-2-yl-3-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]propanamide
PubChem CID111356850
Molecular FormulaC23H32N4O
Molecular Weight380.54 g/mol
Exact Mass380.26
IUPAC NameN-butan-2-yl-3-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]propanamide
SMILESCCC(C)NC(=O)CCN/C(=N\C)NCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H32N4O/c1-4-18(2)27-22(28)15-16-25-23(24-3)26-17-21(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,18,21H,4,15-17H2,1-3H3,(H,27,28)(H2,24,25,26)
InChIKeyBJRGYNBTXIIJBM-UHFFFAOYSA-N
XLogP3.29
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 53.29
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-butan-2-yl-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111326921
N-butan-2-yl-3-[(N'-methyl-N-propylcarbamimidoyl)amino]propanamide
CID 111228643
3-[[N-[2-(diethylamino)-2-phenylethyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111011259
methyl 3-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111356963
N-butan-2-yl-3-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]propanamide
CID 110970995
N-butan-2-yl-3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propanamide
CID 110979277
N-butan-2-yl-3-(2-phenylpropylamino)propanamide
CID 54893679
N-butan-2-yl-3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 110942520
N-butan-2-yl-3-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111956647
N-butan-2-yl-3-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111002734
1-(2,2-diphenylethyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345766
3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide
CID 109408150

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]propanamide?
The IUPAC name of N-butan-2-yl-3-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]propanamide (CID 111356850) is N-butan-2-yl-3-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]propanamide.
What is the SMILES notation for N-butan-2-yl-3-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]propanamide?
The canonical SMILES for N-butan-2-yl-3-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]propanamide is CCC(C)NC(=O)CCN/C(=N\C)NCC(c1ccccc1)c1ccccc1.
What is the InChIKey of N-butan-2-yl-3-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]propanamide?
The InChIKey is BJRGYNBTXIIJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O/c1-4-18(2)27-22(28)15-16-25-23(24-3)26-17-21(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,18,21H,4,15-17H2,1-3H3,(H,27,28)(H2,24,25,26).
What are the key properties of N-butan-2-yl-3-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]propanamide?
N-butan-2-yl-3-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]propanamide has a molecular weight of 380.54 g/mol, XLogP of 3.29, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]propanamide is sourced from PubChem (CID 111356850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).