N-ethyl-3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide

C20H32N4O3 — CID 111645608

IUPACN-ethyl-3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide
SMILESCCNC(=O)c1cccc(CN/C(=N/C)NCCCOCC2CCOC2)c1
InChIInChI=1S/C20H32N4O3/c1-3-22-19(25)18-7-4-6-16(12-18)13-24-20(21-2)23-9-5-10-26-14-17-8-11-27-15-17/h4,6-7,12,17H,3,5,8-11,13-15H2,1-2H3,(H,22,25)(H2,21,23,24)
InChIKeyAXPFPKWABTZWKJ-UHFFFAOYSA-N
MW376.50 g/mol
LogP1.54
Rot. Bonds10

About N-ethyl-3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide

N-ethyl-3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide (PubChem CID 111645608) has the molecular formula C20H32N4O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is N-ethyl-3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-ethyl-3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide
PubChem CID111645608
Molecular FormulaC20H32N4O3
Molecular Weight376.50 g/mol
Exact Mass376.25
IUPAC NameN-ethyl-3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide
SMILESCCNC(=O)c1cccc(CN/C(=N/C)NCCCOCC2CCOC2)c1
InChIInChI=1S/C20H32N4O3/c1-3-22-19(25)18-7-4-6-16(12-18)13-24-20(21-2)23-9-5-10-26-14-17-8-11-27-15-17/h4,6-7,12,17H,3,5,8-11,13-15H2,1-2H3,(H,22,25)(H2,21,23,24)
InChIKeyAXPFPKWABTZWKJ-UHFFFAOYSA-N
XLogP1.54
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 51.54
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-butan-2-yl-3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111646232
N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111647566
N-methyl-3-[[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111642389
N-[2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111647094
2-methyl-1-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111648285
N-[3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111646675
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[3-(oxolan-3-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111646879
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111642015
1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645263
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647155
3-fluoro-4-methyl-N-[2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111648232
N-ethyl-3-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111399433

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N-ethyl-3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide (CID 111645608) is N-ethyl-3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N-ethyl-3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N-ethyl-3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide is CCNC(=O)c1cccc(CN/C(=N/C)NCCCOCC2CCOC2)c1.
What is the InChIKey of N-ethyl-3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide?
The InChIKey is AXPFPKWABTZWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3/c1-3-22-19(25)18-7-4-6-16(12-18)13-24-20(21-2)23-9-5-10-26-14-17-8-11-27-15-17/h4,6-7,12,17H,3,5,8-11,13-15H2,1-2H3,(H,22,25)(H2,21,23,24).
What are the key properties of N-ethyl-3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide?
N-ethyl-3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide has a molecular weight of 376.50 g/mol, XLogP of 1.54, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111645608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).