2-N,5-N-bis[(Z)-[(3S)-3-methylcyclohexylidene]amino]furan-2,5-dicarboxamide

C20H28N4O3 — CID 51900558

IUPAC2-N,5-N-bis[(Z)-[(3S)-3-methylcyclohexylidene]amino]furan-2,5-dicarboxamide
SMILESC[C@H]1CCC/C(=N/NC(=O)c2ccc(C(=O)N/N=C3/CCC[C@H](C)C3)o2)C1
InChIInChI=1S/C20H28N4O3/c1-13-5-3-7-15(11-13)21-23-19(25)17-9-10-18(27-17)20(26)24-22-16-8-4-6-14(2)12-16/h9-10,13-14H,3-8,11-12H2,1-2H3,(H,23,25)(H,24,26)/b21-15-,22-16-/t13-,14-/m0/s1
InChIKeyPDXPWQNXVXYGHX-NUUAEVICSA-N
MW372.47 g/mol
LogP3.87
Rot. Bonds4

About 2-N,5-N-bis[(Z)-[(3S)-3-methylcyclohexylidene]amino]furan-2,5-dicarboxamide

2-N,5-N-bis[(Z)-[(3S)-3-methylcyclohexylidene]amino]furan-2,5-dicarboxamide (PubChem CID 51900558) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-N,5-N-bis[(Z)-[(3S)-3-methylcyclohexylidene]amino]furan-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N,5-N-bis[(Z)-[(3S)-3-methylcyclohexylidene]amino]furan-2,5-dicarboxamide
PubChem CID51900558
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name2-N,5-N-bis[(Z)-[(3S)-3-methylcyclohexylidene]amino]furan-2,5-dicarboxamide
SMILESC[C@H]1CCC/C(=N/NC(=O)c2ccc(C(=O)N/N=C3/CCC[C@H](C)C3)o2)C1
InChIInChI=1S/C20H28N4O3/c1-13-5-3-7-15(11-13)21-23-19(25)17-9-10-18(27-17)20(26)24-22-16-8-4-6-14(2)12-16/h9-10,13-14H,3-8,11-12H2,1-2H3,(H,23,25)(H,24,26)/b21-15-,22-16-/t13-,14-/m0/s1
InChIKeyPDXPWQNXVXYGHX-NUUAEVICSA-N
XLogP3.87
TPSA96.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-N,5-N-bis[(E)-(3-methylcyclohexylidene)amino]furan-2,5-dicarboxamide
CID 19579653
N-[(E)-[(3S)-3-methylcyclohexylidene]amino]furan-2-carboxamide
CID 7967526
4-hydroxy-N-[(E)-[(3S)-3-methylcyclohexylidene]amino]benzamide
CID 6339655
N-[(Z)-[(3R)-3-methylcyclohexylidene]amino]-N'-[(Z)-[(3S)-3-methylcyclohexylidene]amino]oxamide
CID 27492851
N-[(E)-(3-methylcyclohexylidene)amino]acetamide
CID 6385889
N,N'-bis[(Z)-[(3R)-3-methylcyclohexylidene]amino]oxamide
CID 40543084
2-methyl-N-[(3-methylcyclohexylidene)amino]benzamide
CID 4165191
4-acetamido-N-[[(3R)-3-methylcyclohexylidene]amino]benzamide
CID 910317
[(E)-(3-methylcyclohexylidene)amino]urea
CID 5357776
2,4-dimethyl-N-[(Z)-[(3R)-3-methylcyclohexylidene]amino]benzamide
CID 7858354
2,5-dihydroxy-N-[(E)-[(3R)-3-methylcyclohexylidene]amino]benzamide
CID 27459585
5-chloro-2-hydroxy-N-[(3-methylcyclohexylidene)amino]benzamide
CID 4626462

Frequently Asked Questions

What is the IUPAC name of 2-N,5-N-bis[(Z)-[(3S)-3-methylcyclohexylidene]amino]furan-2,5-dicarboxamide?
The IUPAC name of 2-N,5-N-bis[(Z)-[(3S)-3-methylcyclohexylidene]amino]furan-2,5-dicarboxamide (CID 51900558) is 2-N,5-N-bis[(Z)-[(3S)-3-methylcyclohexylidene]amino]furan-2,5-dicarboxamide.
What is the SMILES notation for 2-N,5-N-bis[(Z)-[(3S)-3-methylcyclohexylidene]amino]furan-2,5-dicarboxamide?
The canonical SMILES for 2-N,5-N-bis[(Z)-[(3S)-3-methylcyclohexylidene]amino]furan-2,5-dicarboxamide is C[C@H]1CCC/C(=N/NC(=O)c2ccc(C(=O)N/N=C3/CCC[C@H](C)C3)o2)C1.
What is the InChIKey of 2-N,5-N-bis[(Z)-[(3S)-3-methylcyclohexylidene]amino]furan-2,5-dicarboxamide?
The InChIKey is PDXPWQNXVXYGHX-NUUAEVICSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-13-5-3-7-15(11-13)21-23-19(25)17-9-10-18(27-17)20(26)24-22-16-8-4-6-14(2)12-16/h9-10,13-14H,3-8,11-12H2,1-2H3,(H,23,25)(H,24,26)/b21-15-,22-16-/t13-,14-/m0/s1.
What are the key properties of 2-N,5-N-bis[(Z)-[(3S)-3-methylcyclohexylidene]amino]furan-2,5-dicarboxamide?
2-N,5-N-bis[(Z)-[(3S)-3-methylcyclohexylidene]amino]furan-2,5-dicarboxamide has a molecular weight of 372.47 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,5-N-bis[(Z)-[(3S)-3-methylcyclohexylidene]amino]furan-2,5-dicarboxamide is sourced from PubChem (CID 51900558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).