N-benzyl-6-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]-N-(2-morpholin-4-ylethoxy)hexanamide

C26H35N7O3 — CID 72734881

IUPACN-benzyl-6-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]-N-(2-morpholin-4-ylethoxy)hexanamide
SMILESN#CN/C(=N\CCCCCC(=O)N(Cc1ccccc1)OCCN1CCOCC1)Nc1ccncc1
InChIInChI=1S/C26H35N7O3/c27-22-30-26(31-24-10-13-28-14-11-24)29-12-6-2-5-9-25(34)33(21-23-7-3-1-4-8-23)36-20-17-32-15-18-35-19-16-32/h1,3-4,7-8,10-11,13-14H,2,5-6,9,12,15-21H2,(H2,28,29,30,31)
InChIKeyQZBXBKKPESGEAQ-UHFFFAOYSA-N
MW493.61 g/mol
LogP2.77
Rot. Bonds13

About N-benzyl-6-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]-N-(2-morpholin-4-ylethoxy)hexanamide

N-benzyl-6-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]-N-(2-morpholin-4-ylethoxy)hexanamide (PubChem CID 72734881) has the molecular formula C26H35N7O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is N-benzyl-6-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]-N-(2-morpholin-4-ylethoxy)hexanamide.

Molecular Properties

Compound NameN-benzyl-6-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]-N-(2-morpholin-4-ylethoxy)hexanamide
PubChem CID72734881
Molecular FormulaC26H35N7O3
Molecular Weight493.61 g/mol
Exact Mass493.28
IUPAC NameN-benzyl-6-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]-N-(2-morpholin-4-ylethoxy)hexanamide
SMILESN#CN/C(=N\CCCCCC(=O)N(Cc1ccccc1)OCCN1CCOCC1)Nc1ccncc1
InChIInChI=1S/C26H35N7O3/c27-22-30-26(31-24-10-13-28-14-11-24)29-12-6-2-5-9-25(34)33(21-23-7-3-1-4-8-23)36-20-17-32-15-18-35-19-16-32/h1,3-4,7-8,10-11,13-14H,2,5-6,9,12,15-21H2,(H2,28,29,30,31)
InChIKeyQZBXBKKPESGEAQ-UHFFFAOYSA-N
XLogP2.77
TPSA115.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Mrt-67307
CID 44464263
N-{3-[(5-cyclopropyl-2-{[4-(morpholin-4-yl)phenyl]amino}pyrimidin-4-yl)amino]propyl}cyclobutanecarboxamide
CID 44465558
N-(Cyclohexyloxy)-N-benzyl-7-[2-cyano-3-(4-pyridyl)guanidino]heptanamide
CID 25230395
7-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]-N-cyclohexyl-N-(2-morpholin-4-ylethoxy)heptanamide
CID 44123681
(2S)-2-benzyl-7-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]-N-cyclohexyloxyheptanamide
CID 44136192
(2S)-7-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]-N-cyclohexyloxy-2-methylheptanamide
CID 44136195
(2R)-2-benzyl-7-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]-N-cyclohexyloxyheptanamide
CID 44136325
N-cyclohexyl-N-(2-morpholin-4-ylethoxy)-7-(pyridin-3-ylmethylcarbamoylamino)heptanamide
CID 46184344
N-cyclohexyl-N-(2-morpholin-4-ylethoxy)-7-(pyridin-3-ylmethylcarbamothioylamino)heptanamide
CID 46184581
N-benzyl-8-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]-N-(2-morpholin-4-ylethoxy)octanamide
CID 72734880
7-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-N-cyclohexyl-N-(2-morpholin-4-ylethoxy)heptanamide
CID 72735059
N-benzyl-6-[[2,3-dioxo-4-(pyridin-4-ylamino)cyclobutyl]amino]-N-(2-morpholin-4-ylethoxy)hexanamide
CID 76317225

Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]-N-(2-morpholin-4-ylethoxy)hexanamide?
The IUPAC name of N-benzyl-6-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]-N-(2-morpholin-4-ylethoxy)hexanamide (CID 72734881) is N-benzyl-6-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]-N-(2-morpholin-4-ylethoxy)hexanamide.
What is the SMILES notation for N-benzyl-6-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]-N-(2-morpholin-4-ylethoxy)hexanamide?
The canonical SMILES for N-benzyl-6-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]-N-(2-morpholin-4-ylethoxy)hexanamide is N#CN/C(=N\CCCCCC(=O)N(Cc1ccccc1)OCCN1CCOCC1)Nc1ccncc1.
What is the InChIKey of N-benzyl-6-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]-N-(2-morpholin-4-ylethoxy)hexanamide?
The InChIKey is QZBXBKKPESGEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O3/c27-22-30-26(31-24-10-13-28-14-11-24)29-12-6-2-5-9-25(34)33(21-23-7-3-1-4-8-23)36-20-17-32-15-18-35-19-16-32/h1,3-4,7-8,10-11,13-14H,2,5-6,9,12,15-21H2,(H2,28,29,30,31).
What are the key properties of N-benzyl-6-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]-N-(2-morpholin-4-ylethoxy)hexanamide?
N-benzyl-6-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]-N-(2-morpholin-4-ylethoxy)hexanamide has a molecular weight of 493.61 g/mol, XLogP of 2.77, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]-N-(2-morpholin-4-ylethoxy)hexanamide is sourced from PubChem (CID 72734881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).