N-butan-2-yl-3-[[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]methyl]benzamide

C22H30N4O — CID 110948288

IUPACN-butan-2-yl-3-[[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]methyl]benzamide
SMILESCCC(C)NC(=O)c1cccc(CN/C(=N/C)NC(C)c2ccccc2)c1
InChIInChI=1S/C22H30N4O/c1-5-16(2)25-21(27)20-13-9-10-18(14-20)15-24-22(23-4)26-17(3)19-11-7-6-8-12-19/h6-14,16-17H,5,15H2,1-4H3,(H,25,27)(H2,23,24,26)
InChIKeyVGIJLFHHSBODMJ-UHFFFAOYSA-N
MW366.51 g/mol
LogP3.64
Rot. Bonds7

About N-butan-2-yl-3-[[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]methyl]benzamide

N-butan-2-yl-3-[[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]methyl]benzamide (PubChem CID 110948288) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is N-butan-2-yl-3-[[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]methyl]benzamide
PubChem CID110948288
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC NameN-butan-2-yl-3-[[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]methyl]benzamide
SMILESCCC(C)NC(=O)c1cccc(CN/C(=N/C)NC(C)c2ccccc2)c1
InChIInChI=1S/C22H30N4O/c1-5-16(2)25-21(27)20-13-9-10-18(14-20)15-24-22(23-4)26-17(3)19-11-7-6-8-12-19/h6-14,16-17H,5,15H2,1-4H3,(H,25,27)(H2,23,24,26)
InChIKeyVGIJLFHHSBODMJ-UHFFFAOYSA-N
XLogP3.64
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.64
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-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]benzamide
CID 110948290
1-N-butan-2-yl-3-N-(1-phenylethyl)benzene-1,3-dicarboxamide
CID 109051451
3-[2-[[N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631862
N-butan-2-yl-3-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]benzamide
CID 110980433
3-[[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 110943743
1-benzyl-2-methyl-3-[(1S)-1-phenylethyl]guanidine
CID 95761097
N-[3-[[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]methyl]phenyl]acetamide
CID 110949688
N-butan-2-yl-3-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111846876
N-butan-2-yl-3-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111376120
N-butan-2-yl-3-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 109472510
N-[(2S)-butan-2-yl]-3-[[[(2S)-2-methylbutanoyl]amino]methyl]benzamide
CID 94180645
N-butan-2-yl-3-[(3-phenylpropanoylamino)methyl]benzamide
CID 47043715

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N-butan-2-yl-3-[[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]methyl]benzamide (CID 110948288) is N-butan-2-yl-3-[[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N-butan-2-yl-3-[[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N-butan-2-yl-3-[[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]methyl]benzamide is CCC(C)NC(=O)c1cccc(CN/C(=N/C)NC(C)c2ccccc2)c1.
What is the InChIKey of N-butan-2-yl-3-[[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]methyl]benzamide?
The InChIKey is VGIJLFHHSBODMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O/c1-5-16(2)25-21(27)20-13-9-10-18(14-20)15-24-22(23-4)26-17(3)19-11-7-6-8-12-19/h6-14,16-17H,5,15H2,1-4H3,(H,25,27)(H2,23,24,26).
What are the key properties of N-butan-2-yl-3-[[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]methyl]benzamide?
N-butan-2-yl-3-[[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]methyl]benzamide has a molecular weight of 366.51 g/mol, XLogP of 3.64, 7 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'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 110948288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).