N-[2-[[N-ethyl-N'-[4-(2-phenylethoxy)butyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide

C21H34N4O2 — CID 111926996

IUPACN-[2-[[N-ethyl-N'-[4-(2-phenylethoxy)butyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
SMILESCCN/C(=N\CCCCOCCc1ccccc1)NCCNC(=O)C1CC1
InChIInChI=1S/C21H34N4O2/c1-2-22-21(25-15-14-23-20(26)19-10-11-19)24-13-6-7-16-27-17-12-18-8-4-3-5-9-18/h3-5,8-9,19H,2,6-7,10-17H2,1H3,(H,23,26)(H2,22,24,25)
InChIKeyWNPNEQFAUHMZTM-UHFFFAOYSA-N
MW374.53 g/mol
LogP2.11
Rot. Bonds13

About N-[2-[[N-ethyl-N'-[4-(2-phenylethoxy)butyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide

N-[2-[[N-ethyl-N'-[4-(2-phenylethoxy)butyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide (PubChem CID 111926996) has the molecular formula C21H34N4O2 and a molecular weight of 374.53 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[4-(2-phenylethoxy)butyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[4-(2-phenylethoxy)butyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
PubChem CID111926996
Molecular FormulaC21H34N4O2
Molecular Weight374.53 g/mol
Exact Mass374.27
IUPAC NameN-[2-[[N-ethyl-N'-[4-(2-phenylethoxy)butyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
SMILESCCN/C(=N\CCCCOCCc1ccccc1)NCCNC(=O)C1CC1
InChIInChI=1S/C21H34N4O2/c1-2-22-21(25-15-14-23-20(26)19-10-11-19)24-13-6-7-16-27-17-12-18-8-4-3-5-9-18/h3-5,8-9,19H,2,6-7,10-17H2,1H3,(H,23,26)(H2,22,24,25)
InChIKeyWNPNEQFAUHMZTM-UHFFFAOYSA-N
XLogP2.11
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 52.11
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

N-[2-[[N-ethyl-N'-[3-(2-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927359
1-ethyl-3-(2-methoxyethyl)-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
CID 110942179
1-ethyl-3-[4-(2-phenylethoxy)butyl]-2-propylguanidine
CID 111227861
tert-butyl N-[2-[[N-ethyl-N'-[3-(2-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884522
N-[2-[[N'-[4-(4-benzylpiperazin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111928231
1-ethyl-3-(2-methylcyclopropyl)-2-[4-(2-phenylethoxy)butyl]guanidine
CID 111961129
1-cyclopropyl-3-ethyl-2-[3-(2-phenylethoxy)propyl]guanidine
CID 110989421
N-[2-[[N'-[3-(benzenesulfonyl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927066
1-ethyl-3-(2-methylsulfanylethyl)-2-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111345758
N-[2-[[N-ethyl-N'-[3-(N-ethylanilino)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111390111
N-[2-[[N'-[3-[4-(dimethylamino)phenyl]propyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927463
1-(4-ethoxybutyl)-3-ethyl-2-(5-phenylpentyl)guanidine
CID 111945201

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[4-(2-phenylethoxy)butyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[[N-ethyl-N'-[4-(2-phenylethoxy)butyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide (CID 111926996) is N-[2-[[N-ethyl-N'-[4-(2-phenylethoxy)butyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[4-(2-phenylethoxy)butyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[4-(2-phenylethoxy)butyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide is CCN/C(=N\CCCCOCCc1ccccc1)NCCNC(=O)C1CC1.
What is the InChIKey of N-[2-[[N-ethyl-N'-[4-(2-phenylethoxy)butyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The InChIKey is WNPNEQFAUHMZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2/c1-2-22-21(25-15-14-23-20(26)19-10-11-19)24-13-6-7-16-27-17-12-18-8-4-3-5-9-18/h3-5,8-9,19H,2,6-7,10-17H2,1H3,(H,23,26)(H2,22,24,25).
What are the key properties of N-[2-[[N-ethyl-N'-[4-(2-phenylethoxy)butyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
N-[2-[[N-ethyl-N'-[4-(2-phenylethoxy)butyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide has a molecular weight of 374.53 g/mol, XLogP of 2.11, 13 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'-[4-(2-phenylethoxy)butyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 111926996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).