N-[2-[[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide

C21H28N4O2 — CID 111359272

IUPACN-[2-[[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide
SMILESCCN/C(=N\Cc1ccccc1C)NCCNC(=O)c1ccc(OC)cc1
InChIInChI=1S/C21H28N4O2/c1-4-22-21(25-15-18-8-6-5-7-16(18)2)24-14-13-23-20(26)17-9-11-19(27-3)12-10-17/h5-12H,4,13-15H2,1-3H3,(H,23,26)(H2,22,24,25)
InChIKeyFVTZBRZHWQFULR-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.49
Rot. Bonds8

About N-[2-[[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide

N-[2-[[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide (PubChem CID 111359272) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide
PubChem CID111359272
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC NameN-[2-[[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide
SMILESCCN/C(=N\Cc1ccccc1C)NCCNC(=O)c1ccc(OC)cc1
InChIInChI=1S/C21H28N4O2/c1-4-22-21(25-15-18-8-6-5-7-16(18)2)24-14-13-23-20(26)17-9-11-19(27-3)12-10-17/h5-12H,4,13-15H2,1-3H3,(H,23,26)(H2,22,24,25)
InChIKeyFVTZBRZHWQFULR-UHFFFAOYSA-N
XLogP2.49
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
CID 111880396
N-[2-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111577237
N-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111361491
N-[2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 110968150
N-[2-[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
CID 111845164
N-[2-[bis(ethylamino)methylideneamino]ethyl]-4-methoxybenzamide
CID 110918641
N-[2-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
CID 111131727
N-[2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111217295
N-[2-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 110973731
N-[2-[(N-ethyl-N'-hexylcarbamimidoyl)amino]ethyl]-4-methoxybenzamide
CID 111161547
N-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111267325
N-[2-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]ethyl]-4-methoxybenzamide
CID 111004871

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide?
The IUPAC name of N-[2-[[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide (CID 111359272) is N-[2-[[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide is CCN/C(=N\Cc1ccccc1C)NCCNC(=O)c1ccc(OC)cc1.
What is the InChIKey of N-[2-[[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide?
The InChIKey is FVTZBRZHWQFULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-4-22-21(25-15-18-8-6-5-7-16(18)2)24-14-13-23-20(26)17-9-11-19(27-3)12-10-17/h5-12H,4,13-15H2,1-3H3,(H,23,26)(H2,22,24,25).
What are the key properties of N-[2-[[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide?
N-[2-[[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide has a molecular weight of 368.48 g/mol, XLogP of 2.49, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide is sourced from PubChem (CID 111359272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).