4-chloro-N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3,3-dimethylpent-4-enyl]benzamide

C21H23ClN6O — CID 10158520

IUPAC4-chloro-N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3,3-dimethylpent-4-enyl]benzamide
SMILESC=CC(C)(C)CC(/N=C(\NC#N)Nc1cccnc1)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN6O/c1-4-21(2,3)12-18(27-19(29)15-7-9-16(22)10-8-15)28-20(25-14-23)26-17-6-5-11-24-13-17/h4-11,13,18H,1,12H2,2-3H3,(H,27,29)(H2,25,26,28)
InChIKeyRRSFWHRTCCIBPE-UHFFFAOYSA-N
MW410.91 g/mol
LogP3.93
Rot. Bonds7

About 4-chloro-N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3,3-dimethylpent-4-enyl]benzamide

4-chloro-N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3,3-dimethylpent-4-enyl]benzamide (PubChem CID 10158520) has the molecular formula C21H23ClN6O and a molecular weight of 410.91 g/mol. Its IUPAC name is 4-chloro-N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3,3-dimethylpent-4-enyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3,3-dimethylpent-4-enyl]benzamide
PubChem CID10158520
Molecular FormulaC21H23ClN6O
Molecular Weight410.91 g/mol
Exact Mass410.16
IUPAC Name4-chloro-N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3,3-dimethylpent-4-enyl]benzamide
SMILESC=CC(C)(C)CC(/N=C(\NC#N)Nc1cccnc1)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN6O/c1-4-21(2,3)12-18(27-19(29)15-7-9-16(22)10-8-15)28-20(25-14-23)26-17-6-5-11-24-13-17/h4-11,13,18H,1,12H2,2-3H3,(H,27,29)(H2,25,26,28)
InChIKeyRRSFWHRTCCIBPE-UHFFFAOYSA-N
XLogP3.93
TPSA102.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3,3-dimethylpent-4-enyl]benzamide?
The IUPAC name of 4-chloro-N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3,3-dimethylpent-4-enyl]benzamide (CID 10158520) is 4-chloro-N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3,3-dimethylpent-4-enyl]benzamide.
What is the SMILES notation for 4-chloro-N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3,3-dimethylpent-4-enyl]benzamide?
The canonical SMILES for 4-chloro-N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3,3-dimethylpent-4-enyl]benzamide is C=CC(C)(C)CC(/N=C(\NC#N)Nc1cccnc1)NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3,3-dimethylpent-4-enyl]benzamide?
The InChIKey is RRSFWHRTCCIBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O/c1-4-21(2,3)12-18(27-19(29)15-7-9-16(22)10-8-15)28-20(25-14-23)26-17-6-5-11-24-13-17/h4-11,13,18H,1,12H2,2-3H3,(H,27,29)(H2,25,26,28).
What are the key properties of 4-chloro-N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3,3-dimethylpent-4-enyl]benzamide?
4-chloro-N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3,3-dimethylpent-4-enyl]benzamide has a molecular weight of 410.91 g/mol, XLogP of 3.93, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3,3-dimethylpent-4-enyl]benzamide is sourced from PubChem (CID 10158520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).