N-[2-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide

C20H34N4O3 — CID 111240135

IUPACN-[2-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide
SMILESCCCCOCCC/N=C(\NCC)NCCNC(=O)c1cccc(OC)c1
InChIInChI=1S/C20H34N4O3/c1-4-6-14-27-15-8-11-23-20(21-5-2)24-13-12-22-19(25)17-9-7-10-18(16-17)26-3/h7,9-10,16H,4-6,8,11-15H2,1-3H3,(H,22,25)(H2,21,23,24)
InChIKeyNQZBJZLFDYJHMA-UHFFFAOYSA-N
MW378.52 g/mol
LogP2.19
Rot. Bonds13

About N-[2-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide

N-[2-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide (PubChem CID 111240135) has the molecular formula C20H34N4O3 and a molecular weight of 378.52 g/mol. Its IUPAC name is N-[2-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide
PubChem CID111240135
Molecular FormulaC20H34N4O3
Molecular Weight378.52 g/mol
Exact Mass378.26
IUPAC NameN-[2-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide
SMILESCCCCOCCC/N=C(\NCC)NCCNC(=O)c1cccc(OC)c1
InChIInChI=1S/C20H34N4O3/c1-4-6-14-27-15-8-11-23-20(21-5-2)24-13-12-22-19(25)17-9-7-10-18(16-17)26-3/h7,9-10,16H,4-6,8,11-15H2,1-3H3,(H,22,25)(H2,21,23,24)
InChIKeyNQZBJZLFDYJHMA-UHFFFAOYSA-N
XLogP2.19
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 52.19
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-[2-[[N-ethyl-N'-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111401656
N-[2-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111239039
N-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111397660
N-[2-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111644953
N-[2-[[N'-[2-(2-butoxyethoxy)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111693223
N-[2-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 110973731
N-[2-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111224433
N-[3-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]propyl]benzamide;hydroiodide
CID 111238796
N-[2-[(N-ethyl-N'-hexylcarbamimidoyl)amino]ethyl]-4-methoxybenzamide
CID 111161547
N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111250826
N-[2-[[N-ethyl-N'-(2-piperidin-1-ylethyl)carbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111416279
N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111395835

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide?
The IUPAC name of N-[2-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide (CID 111240135) is N-[2-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide.
What is the SMILES notation for N-[2-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide?
The canonical SMILES for N-[2-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide is CCCCOCCC/N=C(\NCC)NCCNC(=O)c1cccc(OC)c1.
What is the InChIKey of N-[2-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide?
The InChIKey is NQZBJZLFDYJHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O3/c1-4-6-14-27-15-8-11-23-20(21-5-2)24-13-12-22-19(25)17-9-7-10-18(16-17)26-3/h7,9-10,16H,4-6,8,11-15H2,1-3H3,(H,22,25)(H2,21,23,24).
What are the key properties of N-[2-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide?
N-[2-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide has a molecular weight of 378.52 g/mol, XLogP of 2.19, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide is sourced from PubChem (CID 111240135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).