3-[[N'-[(2-cyclobutyloxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide

C21H34N4O2 — CID 111625972

IUPAC3-[[N'-[(2-cyclobutyloxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
SMILESCCN/C(=N\Cc1ccccc1OC1CCC1)NCCC(=O)N(CC)CC
InChIInChI=1S/C21H34N4O2/c1-4-22-21(23-15-14-20(26)25(5-2)6-3)24-16-17-10-7-8-13-19(17)27-18-11-9-12-18/h7-8,10,13,18H,4-6,9,11-12,14-16H2,1-3H3,(H2,22,23,24)
InChIKeyHDWSDSZAZNJQSM-UHFFFAOYSA-N
MW374.53 g/mol
LogP2.93
Rot. Bonds10

About 3-[[N'-[(2-cyclobutyloxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide

3-[[N'-[(2-cyclobutyloxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide (PubChem CID 111625972) has the molecular formula C21H34N4O2 and a molecular weight of 374.53 g/mol. Its IUPAC name is 3-[[N'-[(2-cyclobutyloxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide.

Molecular Properties

Compound Name3-[[N'-[(2-cyclobutyloxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
PubChem CID111625972
Molecular FormulaC21H34N4O2
Molecular Weight374.53 g/mol
Exact Mass374.27
IUPAC Name3-[[N'-[(2-cyclobutyloxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide
SMILESCCN/C(=N\Cc1ccccc1OC1CCC1)NCCC(=O)N(CC)CC
InChIInChI=1S/C21H34N4O2/c1-4-22-21(23-15-14-20(26)25(5-2)6-3)24-16-17-10-7-8-13-19(17)27-18-11-9-12-18/h7-8,10,13,18H,4-6,9,11-12,14-16H2,1-3H3,(H2,22,23,24)
InChIKeyHDWSDSZAZNJQSM-UHFFFAOYSA-N
XLogP2.93
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-propylguanidine
CID 111625952
2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 111625872
N-[2-[[N'-[(2-cyclobutyloxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111625873
1-butyl-2-[(2-cyclobutyloxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111625927
N-[2-[[N'-[(2-cyclopentyloxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111928033
2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474276
2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine
CID 111127294
2-[(2-cyclobutyloxyphenyl)methyl]-1-cyclopentyl-3-ethylguanidine
CID 111791028
2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111625809
N,N-diethyl-3-[[N-ethyl-N'-[(2-nitrophenyl)methyl]carbamimidoyl]amino]propanamide
CID 111941665
2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614903
methyl 5-[[N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]pentanoate
CID 111564580

Frequently Asked Questions

What is the IUPAC name of 3-[[N'-[(2-cyclobutyloxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide?
The IUPAC name of 3-[[N'-[(2-cyclobutyloxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide (CID 111625972) is 3-[[N'-[(2-cyclobutyloxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide.
What is the SMILES notation for 3-[[N'-[(2-cyclobutyloxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide?
The canonical SMILES for 3-[[N'-[(2-cyclobutyloxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide is CCN/C(=N\Cc1ccccc1OC1CCC1)NCCC(=O)N(CC)CC.
What is the InChIKey of 3-[[N'-[(2-cyclobutyloxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide?
The InChIKey is HDWSDSZAZNJQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2/c1-4-22-21(23-15-14-20(26)25(5-2)6-3)24-16-17-10-7-8-13-19(17)27-18-11-9-12-18/h7-8,10,13,18H,4-6,9,11-12,14-16H2,1-3H3,(H2,22,23,24).
What are the key properties of 3-[[N'-[(2-cyclobutyloxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide?
3-[[N'-[(2-cyclobutyloxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide has a molecular weight of 374.53 g/mol, XLogP of 2.93, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N'-[(2-cyclobutyloxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide is sourced from PubChem (CID 111625972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).