ethyl 4-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]butanoate

C19H36N4O3 — CID 111003577

IUPACethyl 4-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]butanoate
SMILESCCOC(=O)CCCN/C(=N\C)NCC1(N2CCOCC2)CCCCC1
InChIInChI=1S/C19H36N4O3/c1-3-26-17(24)8-7-11-21-18(20-2)22-16-19(9-5-4-6-10-19)23-12-14-25-15-13-23/h3-16H2,1-2H3,(H2,20,21,22)
InChIKeyBVIRPIANNJBGNE-UHFFFAOYSA-N
MW368.52 g/mol
LogP1.53
Rot. Bonds8

About ethyl 4-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]butanoate

ethyl 4-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]butanoate (PubChem CID 111003577) has the molecular formula C19H36N4O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is ethyl 4-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]butanoate
PubChem CID111003577
Molecular FormulaC19H36N4O3
Molecular Weight368.52 g/mol
Exact Mass368.28
IUPAC Nameethyl 4-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]butanoate
SMILESCCOC(=O)CCCN/C(=N\C)NCC1(N2CCOCC2)CCCCC1
InChIInChI=1S/C19H36N4O3/c1-3-26-17(24)8-7-11-21-18(20-2)22-16-19(9-5-4-6-10-19)23-12-14-25-15-13-23/h3-16H2,1-2H3,(H2,20,21,22)
InChIKeyBVIRPIANNJBGNE-UHFFFAOYSA-N
XLogP1.53
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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,N-dimethyl-3-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111004204
2-methyl-1-(3-methylsulfonylpropyl)-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003999
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111004250
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003239
ethyl 4-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 109469358
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111003466
2-methyl-1-(2-methylsulfonylethyl)-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111003488
2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003651
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111653451
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111004217
1-[3-(4-hydroxyphenyl)propyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111791238
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111497225

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]butanoate?
The IUPAC name of ethyl 4-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]butanoate (CID 111003577) is ethyl 4-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]butanoate is CCOC(=O)CCCN/C(=N\C)NCC1(N2CCOCC2)CCCCC1.
What is the InChIKey of ethyl 4-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]butanoate?
The InChIKey is BVIRPIANNJBGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O3/c1-3-26-17(24)8-7-11-21-18(20-2)22-16-19(9-5-4-6-10-19)23-12-14-25-15-13-23/h3-16H2,1-2H3,(H2,20,21,22).
What are the key properties of ethyl 4-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]butanoate?
ethyl 4-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]butanoate has a molecular weight of 368.52 g/mol, XLogP of 1.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]butanoate is sourced from PubChem (CID 111003577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).