N-[2-[[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide

C22H36N6O2 — CID 111003201

IUPACN-[2-[[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
SMILESCCN/C(=N\CC1(N2CCOCC2)CCCCC1)NCCNC(=O)c1cccnc1
InChIInChI=1S/C22H36N6O2/c1-2-24-21(26-12-11-25-20(29)19-7-6-10-23-17-19)27-18-22(8-4-3-5-9-22)28-13-15-30-16-14-28/h6-7,10,17H,2-5,8-9,11-16,18H2,1H3,(H,25,29)(H2,24,26,27)
InChIKeyAXQWENBRDOALAI-UHFFFAOYSA-N
MW416.57 g/mol
LogP1.40
Rot. Bonds8

About N-[2-[[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide

N-[2-[[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide (PubChem CID 111003201) has the molecular formula C22H36N6O2 and a molecular weight of 416.57 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
PubChem CID111003201
Molecular FormulaC22H36N6O2
Molecular Weight416.57 g/mol
Exact Mass416.29
IUPAC NameN-[2-[[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
SMILESCCN/C(=N\CC1(N2CCOCC2)CCCCC1)NCCNC(=O)c1cccnc1
InChIInChI=1S/C22H36N6O2/c1-2-24-21(26-12-11-25-20(29)19-7-6-10-23-17-19)27-18-22(8-4-3-5-9-22)28-13-15-30-16-14-28/h6-7,10,17H,2-5,8-9,11-16,18H2,1H3,(H,25,29)(H2,24,26,27)
InChIKeyAXQWENBRDOALAI-UHFFFAOYSA-N
XLogP1.40
TPSA90.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 51.40
H-Bond Donors ≤ 53
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

1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111004404
N-[2-[[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111003775
N-[2-[[N-ethyl-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111187375
N-[2-[[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 111003637
1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111759805
N-[2-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111929650
N-[2-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111283683
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003241
N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111138704
1-ethyl-3-(2-methylsulfonylethyl)-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111003490
1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111791266
1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972461

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-[[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide (CID 111003201) is N-[2-[[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide is CCN/C(=N\CC1(N2CCOCC2)CCCCC1)NCCNC(=O)c1cccnc1.
What is the InChIKey of N-[2-[[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
The InChIKey is AXQWENBRDOALAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O2/c1-2-24-21(26-12-11-25-20(29)19-7-6-10-23-17-19)27-18-22(8-4-3-5-9-22)28-13-15-30-16-14-28/h6-7,10,17H,2-5,8-9,11-16,18H2,1H3,(H,25,29)(H2,24,26,27).
What are the key properties of N-[2-[[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
N-[2-[[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide has a molecular weight of 416.57 g/mol, XLogP of 1.40, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 111003201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).