2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide

C19H32N4O3 — CID 111239711

IUPAC2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCCCCOCCCN/C(=N\C)NCC(=O)NCc1ccc(OC)cc1
InChIInChI=1S/C19H32N4O3/c1-4-5-12-26-13-6-11-21-19(20-2)23-15-18(24)22-14-16-7-9-17(25-3)10-8-16/h7-10H,4-6,11-15H2,1-3H3,(H,22,24)(H2,20,21,23)
InChIKeyJGFRJQBMAQWHDE-UHFFFAOYSA-N
MW364.49 g/mol
LogP1.68
Rot. Bonds12

About 2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide

2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 111239711) has the molecular formula C19H32N4O3 and a molecular weight of 364.49 g/mol. Its IUPAC name is 2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID111239711
Molecular FormulaC19H32N4O3
Molecular Weight364.49 g/mol
Exact Mass364.25
IUPAC Name2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCCCCOCCCN/C(=N\C)NCC(=O)NCc1ccc(OC)cc1
InChIInChI=1S/C19H32N4O3/c1-4-5-12-26-13-6-11-21-19(20-2)23-15-18(24)22-14-16-7-9-17(25-3)10-8-16/h7-10H,4-6,11-15H2,1-3H3,(H,22,24)(H2,20,21,23)
InChIKeyJGFRJQBMAQWHDE-UHFFFAOYSA-N
XLogP1.68
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(4-methoxyphenyl)methyl]-2-[(N'-methyl-N-pentylcarbamimidoyl)amino]acetamide
CID 111128467
N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]acetamide
CID 111418101
1-(3-butoxypropyl)-3-[3-(4-methoxyphenyl)propyl]-2-methylguanidine
CID 111239295
N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111628299
2-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111240220
1-(3-butoxypropyl)-3-[(4-methoxyphenyl)methyl]urea
CID 108868142
N-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111239893
2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 111869260
N-benzyl-2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111169651
4-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111239171
1-(3-butoxypropyl)-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111238965
1-[3-(4-methoxyphenoxy)propyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111182264

Frequently Asked Questions

What is the IUPAC name of 2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide (CID 111239711) is 2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide is CCCCOCCCN/C(=N\C)NCC(=O)NCc1ccc(OC)cc1.
What is the InChIKey of 2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is JGFRJQBMAQWHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O3/c1-4-5-12-26-13-6-11-21-19(20-2)23-15-18(24)22-14-16-7-9-17(25-3)10-8-16/h7-10H,4-6,11-15H2,1-3H3,(H,22,24)(H2,20,21,23).
What are the key properties of 2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide?
2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 364.49 g/mol, XLogP of 1.68, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 111239711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).