ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate

C20H37N5O4 — CID 111155790

IUPACethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/CC(=O)N(C)C)NCCCN2CCOCC2)CC1
InChIInChI=1S/C20H37N5O4/c1-4-29-19(27)17-6-10-25(11-7-17)20(22-16-18(26)23(2)3)21-8-5-9-24-12-14-28-15-13-24/h17H,4-16H2,1-3H3,(H,21,22)
InChIKeyVCJBFMFCVXKDCT-UHFFFAOYSA-N
MW411.55 g/mol
LogP0.02
Rot. Bonds8

About ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate

ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111155790) has the molecular formula C20H37N5O4 and a molecular weight of 411.55 g/mol. Its IUPAC name is ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate
PubChem CID111155790
Molecular FormulaC20H37N5O4
Molecular Weight411.55 g/mol
Exact Mass411.28
IUPAC Nameethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/CC(=O)N(C)C)NCCCN2CCOCC2)CC1
InChIInChI=1S/C20H37N5O4/c1-4-29-19(27)17-6-10-25(11-7-17)20(22-16-18(26)23(2)3)21-8-5-9-24-12-14-28-15-13-24/h17H,4-16H2,1-3H3,(H,21,22)
InChIKeyVCJBFMFCVXKDCT-UHFFFAOYSA-N
XLogP0.02
TPSA86.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide
CID 112019733
ethyl 1-[(2S)-2-amino-4-[[(3R)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]piperidine-4-carboxylate
CID 167012737
Butyl 2-morpholin-4-yl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
CID 46984062
tert-butyl N-[2-[[N-methyl-C-[4-(morpholine-4-carbonyl)piperidin-1-yl]carbonimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109392427
tert-butyl N-[2-[[N-methyl-C-[4-(morpholine-4-carbonyl)piperidin-1-yl]carbonimidoyl]amino]ethyl]-N-propylcarbamate
CID 109392428
2-[1-[N-ethyl-N'-(2-morpholin-4-ylethyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide;hydroiodide
CID 109517854
2-[1-[N-ethyl-N'-(2-morpholin-4-ylethyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide
CID 109517855
2-[1-[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide
CID 109520555
2-[1-[N-ethyl-N'-(2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide
CID 109520973
N-methyl-2-[1-[N'-methyl-N-(2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]piperidin-4-yl]acetamide
CID 109521505
ethyl 1-[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 110037354
ethyl 1-[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate
CID 110037355

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate (CID 111155790) is ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(/C(=N/CC(=O)N(C)C)NCCCN2CCOCC2)CC1.
What is the InChIKey of ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is VCJBFMFCVXKDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O4/c1-4-29-19(27)17-6-10-25(11-7-17)20(22-16-18(26)23(2)3)21-8-5-9-24-12-14-28-15-13-24/h17H,4-16H2,1-3H3,(H,21,22).
What are the key properties of ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 411.55 g/mol, XLogP of 0.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111155790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).