4-chloro-N-[[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-(5-ethyl-1,3-dioxan-5-yl)methyl]benzamide

C21H23ClN6O3 — CID 18770521

IUPAC4-chloro-N-[[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-(5-ethyl-1,3-dioxan-5-yl)methyl]benzamide
SMILESCCC1(C(/N=C(/NC#N)Nc2cccnc2)NC(=O)c2ccc(Cl)cc2)COCOC1
InChIInChI=1S/C21H23ClN6O3/c1-2-21(11-30-14-31-12-21)19(27-18(29)15-5-7-16(22)8-6-15)28-20(25-13-23)26-17-4-3-9-24-10-17/h3-10,19H,2,11-12,14H2,1H3,(H,27,29)(H2,25,26,28)
InChIKeySIEZDXSNJNQWQR-UHFFFAOYSA-N
MW442.91 g/mol
LogP2.73
Rot. Bonds6

About 4-chloro-N-[[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-(5-ethyl-1,3-dioxan-5-yl)methyl]benzamide

4-chloro-N-[[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-(5-ethyl-1,3-dioxan-5-yl)methyl]benzamide (PubChem CID 18770521) has the molecular formula C21H23ClN6O3 and a molecular weight of 442.91 g/mol. Its IUPAC name is 4-chloro-N-[[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-(5-ethyl-1,3-dioxan-5-yl)methyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-(5-ethyl-1,3-dioxan-5-yl)methyl]benzamide
PubChem CID18770521
Molecular FormulaC21H23ClN6O3
Molecular Weight442.91 g/mol
Exact Mass442.15
IUPAC Name4-chloro-N-[[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-(5-ethyl-1,3-dioxan-5-yl)methyl]benzamide
SMILESCCC1(C(/N=C(/NC#N)Nc2cccnc2)NC(=O)c2ccc(Cl)cc2)COCOC1
InChIInChI=1S/C21H23ClN6O3/c1-2-21(11-30-14-31-12-21)19(27-18(29)15-5-7-16(22)8-6-15)28-20(25-13-23)26-17-4-3-9-24-10-17/h3-10,19H,2,11-12,14H2,1H3,(H,27,29)(H2,25,26,28)
InChIKeySIEZDXSNJNQWQR-UHFFFAOYSA-N
XLogP2.73
TPSA120.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.91
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 4-chloro-N-[[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-(5-ethyl-1,3-dioxan-5-yl)methyl]benzamide?
The IUPAC name of 4-chloro-N-[[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-(5-ethyl-1,3-dioxan-5-yl)methyl]benzamide (CID 18770521) is 4-chloro-N-[[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-(5-ethyl-1,3-dioxan-5-yl)methyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-(5-ethyl-1,3-dioxan-5-yl)methyl]benzamide?
The canonical SMILES for 4-chloro-N-[[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-(5-ethyl-1,3-dioxan-5-yl)methyl]benzamide is CCC1(C(/N=C(/NC#N)Nc2cccnc2)NC(=O)c2ccc(Cl)cc2)COCOC1.
What is the InChIKey of 4-chloro-N-[[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-(5-ethyl-1,3-dioxan-5-yl)methyl]benzamide?
The InChIKey is SIEZDXSNJNQWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O3/c1-2-21(11-30-14-31-12-21)19(27-18(29)15-5-7-16(22)8-6-15)28-20(25-13-23)26-17-4-3-9-24-10-17/h3-10,19H,2,11-12,14H2,1H3,(H,27,29)(H2,25,26,28).
What are the key properties of 4-chloro-N-[[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-(5-ethyl-1,3-dioxan-5-yl)methyl]benzamide?
4-chloro-N-[[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-(5-ethyl-1,3-dioxan-5-yl)methyl]benzamide has a molecular weight of 442.91 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-(5-ethyl-1,3-dioxan-5-yl)methyl]benzamide is sourced from PubChem (CID 18770521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).