N-benzyl-7-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]-N-cyclohexyloxyheptanamide

C27H36N6O2 — CID 25230395

IUPACN-benzyl-7-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]-N-cyclohexyloxyheptanamide
SMILESN#CN/C(=N\CCCCCCC(=O)N(Cc1ccccc1)OC1CCCCC1)Nc1ccncc1
InChIInChI=1S/C27H36N6O2/c28-22-31-27(32-24-16-19-29-20-17-24)30-18-10-2-1-9-15-26(34)33(21-23-11-5-3-6-12-23)35-25-13-7-4-8-14-25/h3,5-6,11-12,16-17,19-20,25H,1-2,4,7-10,13-15,18,21H2,(H2,29,30,31,32)
InChIKeyAMJCSOKUOYOFMD-UHFFFAOYSA-N
MW476.63 g/mol
LogP5.16
Rot. Bonds12

About N-benzyl-7-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]-N-cyclohexyloxyheptanamide

N-benzyl-7-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]-N-cyclohexyloxyheptanamide (PubChem CID 25230395) has the molecular formula C27H36N6O2 and a molecular weight of 476.63 g/mol. Its IUPAC name is N-benzyl-7-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]-N-cyclohexyloxyheptanamide.

Molecular Properties

Compound NameN-benzyl-7-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]-N-cyclohexyloxyheptanamide
PubChem CID25230395
Molecular FormulaC27H36N6O2
Molecular Weight476.63 g/mol
Exact Mass476.29
IUPAC NameN-benzyl-7-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]-N-cyclohexyloxyheptanamide
SMILESN#CN/C(=N\CCCCCCC(=O)N(Cc1ccccc1)OC1CCCCC1)Nc1ccncc1
InChIInChI=1S/C27H36N6O2/c28-22-31-27(32-24-16-19-29-20-17-24)30-18-10-2-1-9-15-26(34)33(21-23-11-5-3-6-12-23)35-25-13-7-4-8-14-25/h3,5-6,11-12,16-17,19-20,25H,1-2,4,7-10,13-15,18,21H2,(H2,29,30,31,32)
InChIKeyAMJCSOKUOYOFMD-UHFFFAOYSA-N
XLogP5.16
TPSA102.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.63
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-benzyl-7-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]-N-cyclohexyloxyheptanamide?
The IUPAC name of N-benzyl-7-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]-N-cyclohexyloxyheptanamide (CID 25230395) is N-benzyl-7-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]-N-cyclohexyloxyheptanamide.
What is the SMILES notation for N-benzyl-7-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]-N-cyclohexyloxyheptanamide?
The canonical SMILES for N-benzyl-7-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]-N-cyclohexyloxyheptanamide is N#CN/C(=N\CCCCCCC(=O)N(Cc1ccccc1)OC1CCCCC1)Nc1ccncc1.
What is the InChIKey of N-benzyl-7-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]-N-cyclohexyloxyheptanamide?
The InChIKey is AMJCSOKUOYOFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O2/c28-22-31-27(32-24-16-19-29-20-17-24)30-18-10-2-1-9-15-26(34)33(21-23-11-5-3-6-12-23)35-25-13-7-4-8-14-25/h3,5-6,11-12,16-17,19-20,25H,1-2,4,7-10,13-15,18,21H2,(H2,29,30,31,32).
What are the key properties of N-benzyl-7-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]-N-cyclohexyloxyheptanamide?
N-benzyl-7-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]-N-cyclohexyloxyheptanamide has a molecular weight of 476.63 g/mol, XLogP of 5.16, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-7-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]-N-cyclohexyloxyheptanamide is sourced from PubChem (CID 25230395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).