N-[2-[[N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide

C21H32N4O2 — CID 111927786

IUPACN-[2-[[N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
SMILESCCN/C(=N\CC1CCCOC1c1ccccc1)NCCNC(=O)C1CC1
InChIInChI=1S/C21H32N4O2/c1-2-22-21(24-13-12-23-20(26)17-10-11-17)25-15-18-9-6-14-27-19(18)16-7-4-3-5-8-16/h3-5,7-8,17-19H,2,6,9-15H2,1H3,(H,23,26)(H2,22,24,25)
InChIKeyILPJNQSRXRGBGQ-UHFFFAOYSA-N
MW372.51 g/mol
LogP2.24
Rot. Bonds8

About N-[2-[[N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide

N-[2-[[N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide (PubChem CID 111927786) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
PubChem CID111927786
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC NameN-[2-[[N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
SMILESCCN/C(=N\CC1CCCOC1c1ccccc1)NCCNC(=O)C1CC1
InChIInChI=1S/C21H32N4O2/c1-2-22-21(24-13-12-23-20(26)17-10-11-17)25-15-18-9-6-14-27-19(18)16-7-4-3-5-8-16/h3-5,7-8,17-19H,2,6,9-15H2,1H3,(H,23,26)(H2,22,24,25)
InChIKeyILPJNQSRXRGBGQ-UHFFFAOYSA-N
XLogP2.24
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-butyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111149793
N-[2-[[N-ethyl-N'-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111620047
1-cyclopentyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 110992684
N-[2-[[N'-[(2-tert-butyloxan-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111623655
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[(2-phenyloxan-3-yl)methyl]guanidine
CID 111401001
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111214550
N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111136475
1-ethyl-3-(1-phenylethyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine
CID 110950166
1-ethyl-3-(oxolan-2-ylmethyl)-2-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 86770911
1-ethyl-3-hexyl-2-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620920
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[(2-phenyloxan-3-yl)methyl]guanidine
CID 111651998
1-ethyl-3-hexyl-2-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 111620919

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[[N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide (CID 111927786) is N-[2-[[N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide is CCN/C(=N\CC1CCCOC1c1ccccc1)NCCNC(=O)C1CC1.
What is the InChIKey of N-[2-[[N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The InChIKey is ILPJNQSRXRGBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2/c1-2-22-21(24-13-12-23-20(26)17-10-11-17)25-15-18-9-6-14-27-19(18)16-7-4-3-5-8-16/h3-5,7-8,17-19H,2,6,9-15H2,1H3,(H,23,26)(H2,22,24,25).
What are the key properties of N-[2-[[N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
N-[2-[[N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide has a molecular weight of 372.51 g/mol, XLogP of 2.24, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 111927786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).