N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide

C17H27N5O2 — CID 111000287

IUPACN-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(/NCc1ccc(C(=O)NCC(N)=O)cc1)NC(C)C(C)C
InChIInChI=1S/C17H27N5O2/c1-11(2)12(3)22-17(19-4)21-9-13-5-7-14(8-6-13)16(24)20-10-15(18)23/h5-8,11-12H,9-10H2,1-4H3,(H2,18,23)(H,20,24)(H2,19,21,22)
InChIKeyGMUSTDXKAKBWGL-UHFFFAOYSA-N
MW333.44 g/mol
LogP0.61
Rot. Bonds7

About N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide

N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide (PubChem CID 111000287) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide
PubChem CID111000287
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC NameN-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(/NCc1ccc(C(=O)NCC(N)=O)cc1)NC(C)C(C)C
InChIInChI=1S/C17H27N5O2/c1-11(2)12(3)22-17(19-4)21-9-13-5-7-14(8-6-13)16(24)20-10-15(18)23/h5-8,11-12H,9-10H2,1-4H3,(H2,18,23)(H,20,24)(H2,19,21,22)
InChIKeyGMUSTDXKAKBWGL-UHFFFAOYSA-N
XLogP0.61
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 50.61
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

N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111204119
N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111400839
N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111420190
N-(2-amino-2-oxoethyl)-4-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111266189
N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111899664
N-(2-amino-2-oxoethyl)-4-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 110989612
N-methyl-4-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]benzamide
CID 111125420
N-(2-amino-2-oxoethyl)-4-[[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111683671
N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111660196
N-(2-amino-2-oxoethyl)-4-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111864802
methyl N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]carbamate
CID 110474058
2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111000670

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide (CID 111000287) is N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide is C/N=C(/NCc1ccc(C(=O)NCC(N)=O)cc1)NC(C)C(C)C.
What is the InChIKey of N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide?
The InChIKey is GMUSTDXKAKBWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-11(2)12(3)22-17(19-4)21-9-13-5-7-14(8-6-13)16(24)20-10-15(18)23/h5-8,11-12H,9-10H2,1-4H3,(H2,18,23)(H,20,24)(H2,19,21,22).
What are the key properties of N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide?
N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide has a molecular weight of 333.44 g/mol, XLogP of 0.61, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111000287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).