N-[2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide

C24H34N4O4 — CID 110926821

IUPACN-[2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide
SMILESCCOCCCN/C(=N\Cc1ccc(OC)cc1)NCCNC(=O)c1ccc(OC)cc1
InChIInChI=1S/C24H34N4O4/c1-4-32-17-5-14-26-24(28-18-19-6-10-21(30-2)11-7-19)27-16-15-25-23(29)20-8-12-22(31-3)13-9-20/h6-13H,4-5,14-18H2,1-3H3,(H,25,29)(H2,26,27,28)
InChIKeyNOVUOAVYEZDEIE-UHFFFAOYSA-N
MW442.56 g/mol
LogP2.60
Rot. Bonds13

About N-[2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide

N-[2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide (PubChem CID 110926821) has the molecular formula C24H34N4O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is N-[2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide
PubChem CID110926821
Molecular FormulaC24H34N4O4
Molecular Weight442.56 g/mol
Exact Mass442.26
IUPAC NameN-[2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide
SMILESCCOCCCN/C(=N\Cc1ccc(OC)cc1)NCCNC(=O)c1ccc(OC)cc1
InChIInChI=1S/C24H34N4O4/c1-4-32-17-5-14-26-24(28-18-19-6-10-21(30-2)11-7-19)27-16-15-25-23(29)20-8-12-22(31-3)13-9-20/h6-13H,4-5,14-18H2,1-3H3,(H,25,29)(H2,26,27,28)
InChIKeyNOVUOAVYEZDEIE-UHFFFAOYSA-N
XLogP2.60
TPSA93.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-(3-ethoxypropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 110928223
4-[[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 110926811
methyl 7-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate
CID 110926872
N-[3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 110930386
3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 110917175
1-(3-ethoxypropyl)-3-(2-hydroxy-2-methylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111109631
2-cyclopentyl-N-[2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 110927875
1-(3-ethoxypropyl)-3-[3-(methanesulfonamido)propyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110925238
3-[2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111456461
3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 110913327
N-cyclopropyl-2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]acetamide
CID 110913899
N-[2-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
CID 111131727

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide?
The IUPAC name of N-[2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide (CID 110926821) is N-[2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide?
The canonical SMILES for N-[2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide is CCOCCCN/C(=N\Cc1ccc(OC)cc1)NCCNC(=O)c1ccc(OC)cc1.
What is the InChIKey of N-[2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide?
The InChIKey is NOVUOAVYEZDEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O4/c1-4-32-17-5-14-26-24(28-18-19-6-10-21(30-2)11-7-19)27-16-15-25-23(29)20-8-12-22(31-3)13-9-20/h6-13H,4-5,14-18H2,1-3H3,(H,25,29)(H2,26,27,28).
What are the key properties of N-[2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide?
N-[2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide has a molecular weight of 442.56 g/mol, XLogP of 2.60, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide is sourced from PubChem (CID 110926821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).