N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-4-(furan-2-yl)benzamide

C23H24N6O2 — CID 10273402

IUPACN-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-4-(furan-2-yl)benzamide
SMILESCC(C)(C)C(/N=C(\NC#N)Nc1cccnc1)NC(=O)c1ccc(-c2ccco2)cc1
InChIInChI=1S/C23H24N6O2/c1-23(2,3)21(29-22(26-15-24)27-18-6-4-12-25-14-18)28-20(30)17-10-8-16(9-11-17)19-7-5-13-31-19/h4-14,21H,1-3H3,(H,28,30)(H2,26,27,29)
InChIKeyZOPUIIHPIMSJQG-UHFFFAOYSA-N
MW416.49 g/mol
LogP3.98
Rot. Bonds5

About N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-4-(furan-2-yl)benzamide

N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-4-(furan-2-yl)benzamide (PubChem CID 10273402) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-4-(furan-2-yl)benzamide.

Molecular Properties

Compound NameN-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-4-(furan-2-yl)benzamide
PubChem CID10273402
Molecular FormulaC23H24N6O2
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC NameN-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-4-(furan-2-yl)benzamide
SMILESCC(C)(C)C(/N=C(\NC#N)Nc1cccnc1)NC(=O)c1ccc(-c2ccco2)cc1
InChIInChI=1S/C23H24N6O2/c1-23(2,3)21(29-22(26-15-24)27-18-6-4-12-25-14-18)28-20(30)17-10-8-16(9-11-17)19-7-5-13-31-19/h4-14,21H,1-3H3,(H,28,30)(H2,26,27,29)
InChIKeyZOPUIIHPIMSJQG-UHFFFAOYSA-N
XLogP3.98
TPSA115.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-4-(furan-2-yl)benzamide?
The IUPAC name of N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-4-(furan-2-yl)benzamide (CID 10273402) is N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-4-(furan-2-yl)benzamide.
What is the SMILES notation for N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-4-(furan-2-yl)benzamide?
The canonical SMILES for N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-4-(furan-2-yl)benzamide is CC(C)(C)C(/N=C(\NC#N)Nc1cccnc1)NC(=O)c1ccc(-c2ccco2)cc1.
What is the InChIKey of N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-4-(furan-2-yl)benzamide?
The InChIKey is ZOPUIIHPIMSJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2/c1-23(2,3)21(29-22(26-15-24)27-18-6-4-12-25-14-18)28-20(30)17-10-8-16(9-11-17)19-7-5-13-31-19/h4-14,21H,1-3H3,(H,28,30)(H2,26,27,29).
What are the key properties of N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-4-(furan-2-yl)benzamide?
N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-4-(furan-2-yl)benzamide has a molecular weight of 416.49 g/mol, XLogP of 3.98, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-4-(furan-2-yl)benzamide is sourced from PubChem (CID 10273402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).