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

C21H35N5O3 — CID 111003775

IUPACN-[2-[[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide
SMILESCCN/C(=N\CC1(N2CCOCC2)CCCCC1)NCCNC(=O)c1ccco1
InChIInChI=1S/C21H35N5O3/c1-2-22-20(24-11-10-23-19(27)18-7-6-14-29-18)25-17-21(8-4-3-5-9-21)26-12-15-28-16-13-26/h6-7,14H,2-5,8-13,15-17H2,1H3,(H,23,27)(H2,22,24,25)
InChIKeyDFJUYPFFKDJJPH-UHFFFAOYSA-N
MW405.54 g/mol
LogP1.60
Rot. Bonds8

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

N-[2-[[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide (PubChem CID 111003775) has the molecular formula C21H35N5O3 and a molecular weight of 405.54 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide
PubChem CID111003775
Molecular FormulaC21H35N5O3
Molecular Weight405.54 g/mol
Exact Mass405.27
IUPAC NameN-[2-[[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide
SMILESCCN/C(=N\CC1(N2CCOCC2)CCCCC1)NCCNC(=O)c1ccco1
InChIInChI=1S/C21H35N5O3/c1-2-22-20(24-11-10-23-19(27)18-7-6-14-29-18)25-17-21(8-4-3-5-9-21)26-12-15-28-16-13-26/h6-7,14H,2-5,8-13,15-17H2,1H3,(H,23,27)(H2,22,24,25)
InChIKeyDFJUYPFFKDJJPH-UHFFFAOYSA-N
XLogP1.60
TPSA91.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 51.60
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

N-[2-[[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 111003637
N-[2-[[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111003201
N-ethyl-4-(furan-2-carbonyl)-N'-[(1-morpholin-4-ylcyclohexyl)methyl]piperazine-1-carboximidamide
CID 111167353
N-[2-[[N-ethyl-N'-[(1-ethylcyclobutyl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 109468667
1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111004404
N-[2-[[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111936667
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003241
1-ethyl-3-(2-methylsulfonylethyl)-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111003490
1-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972461
1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine
CID 111292605
1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111759805
1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111292604

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide?
The IUPAC name of N-[2-[[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide (CID 111003775) is N-[2-[[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide is CCN/C(=N\CC1(N2CCOCC2)CCCCC1)NCCNC(=O)c1ccco1.
What is the InChIKey of N-[2-[[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide?
The InChIKey is DFJUYPFFKDJJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O3/c1-2-22-20(24-11-10-23-19(27)18-7-6-14-29-18)25-17-21(8-4-3-5-9-21)26-12-15-28-16-13-26/h6-7,14H,2-5,8-13,15-17H2,1H3,(H,23,27)(H2,22,24,25).
What are the key properties of N-[2-[[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide?
N-[2-[[N-ethyl-N'-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide has a molecular weight of 405.54 g/mol, XLogP of 1.60, 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]furan-2-carboxamide is sourced from PubChem (CID 111003775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).