2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide

C20H32N4O3 — CID 111646194

IUPAC2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide
SMILESC/N=C(\NCCCOCC1CCOC1)NCC(=O)NCCc1ccccc1
InChIInChI=1S/C20H32N4O3/c1-21-20(23-10-5-12-26-15-18-9-13-27-16-18)24-14-19(25)22-11-8-17-6-3-2-4-7-17/h2-4,6-7,18H,5,8-16H2,1H3,(H,22,25)(H2,21,23,24)
InChIKeyPGLGWSFVQNDHGP-UHFFFAOYSA-N
MW376.50 g/mol
LogP0.95
Rot. Bonds11

About 2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide

2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide (PubChem CID 111646194) has the molecular formula C20H32N4O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide
PubChem CID111646194
Molecular FormulaC20H32N4O3
Molecular Weight376.50 g/mol
Exact Mass376.25
IUPAC Name2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide
SMILESC/N=C(\NCCCOCC1CCOC1)NCC(=O)NCCc1ccccc1
InChIInChI=1S/C20H32N4O3/c1-21-20(23-10-5-12-26-15-18-9-13-27-16-18)24-14-19(25)22-11-8-17-6-3-2-4-7-17/h2-4,6-7,18H,5,8-16H2,1H3,(H,22,25)(H2,21,23,24)
InChIKeyPGLGWSFVQNDHGP-UHFFFAOYSA-N
XLogP0.95
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 50.95
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

2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111646193
N-(furan-2-ylmethyl)-2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]acetamide
CID 111645592
N-[2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111647094
1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647003
2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111223424
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(5-phenylpentyl)guanidine;hydroiodide
CID 111642363
2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]acetamide
CID 111647066
1-[4-(4-benzylpiperazin-1-yl)butyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647028
1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(2-phenylethyl)guanidine
CID 111647724
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647015
2-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide
CID 111400361
2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[[4-(phenoxymethyl)phenyl]methyl]guanidine
CID 111646116

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide (CID 111646194) is 2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide is C/N=C(\NCCCOCC1CCOC1)NCC(=O)NCCc1ccccc1.
What is the InChIKey of 2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide?
The InChIKey is PGLGWSFVQNDHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3/c1-21-20(23-10-5-12-26-15-18-9-13-27-16-18)24-14-19(25)22-11-8-17-6-3-2-4-7-17/h2-4,6-7,18H,5,8-16H2,1H3,(H,22,25)(H2,21,23,24).
What are the key properties of 2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide?
2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide has a molecular weight of 376.50 g/mol, XLogP of 0.95, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 111646194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).