N-[2-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]acetamide

C15H24N4O — CID 111899999

IUPACN-[2-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]acetamide
SMILESCCN/C(=N\Cc1cccc(C)c1)NCCNC(C)=O
InChIInChI=1S/C15H24N4O/c1-4-16-15(18-9-8-17-13(3)20)19-11-14-7-5-6-12(2)10-14/h5-7,10H,4,8-9,11H2,1-3H3,(H,17,20)(H2,16,18,19)
InChIKeyLRIRGDVWKSPYFO-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.19
Rot. Bonds6

About N-[2-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]acetamide

N-[2-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]acetamide (PubChem CID 111899999) has the molecular formula C15H24N4O and a molecular weight of 276.38 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]acetamide
PubChem CID111899999
Molecular FormulaC15H24N4O
Molecular Weight276.38 g/mol
Exact Mass276.20
IUPAC NameN-[2-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]acetamide
SMILESCCN/C(=N\Cc1cccc(C)c1)NCCNC(C)=O
InChIInChI=1S/C15H24N4O/c1-4-16-15(18-9-8-17-13(3)20)19-11-14-7-5-6-12(2)10-14/h5-7,10H,4,8-9,11H2,1-3H3,(H,17,20)(H2,16,18,19)
InChIKeyLRIRGDVWKSPYFO-UHFFFAOYSA-N
XLogP1.19
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111268302
1-(2-ethoxyethyl)-3-ethyl-2-[(3-methylphenyl)methyl]guanidine
CID 111895195
methyl 5-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111900506
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111899698
1-[3-(diethylamino)propyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine
CID 111901375
N-[2-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide;hydroiodide
CID 111900466
1-ethyl-2-[(3-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111901197
1-ethyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111901366
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(3-methylphenyl)methyl]guanidine
CID 111355286
N-ethyl-3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111899980
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(3-methylphenyl)methyl]guanidine
CID 111900289
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900250

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]acetamide (CID 111899999) is N-[2-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]acetamide is CCN/C(=N\Cc1cccc(C)c1)NCCNC(C)=O.
What is the InChIKey of N-[2-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]acetamide?
The InChIKey is LRIRGDVWKSPYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O/c1-4-16-15(18-9-8-17-13(3)20)19-11-14-7-5-6-12(2)10-14/h5-7,10H,4,8-9,11H2,1-3H3,(H,17,20)(H2,16,18,19).
What are the key properties of N-[2-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]acetamide?
N-[2-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]acetamide has a molecular weight of 276.38 g/mol, XLogP of 1.19, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]ethyl]acetamide is sourced from PubChem (CID 111899999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).