N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[(2-methoxy-3-pyridinyl)amino]methylidene]amino]propyl]-2-(3,4-dimethoxyphenyl)acetamide

C21H24Cl2N6O4 — CID 11225680

IUPACN-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[(2-methoxy-3-pyridinyl)amino]methylidene]amino]propyl]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NC(/N=C(\NC#N)Nc2cccnc2OC)C(C)(Cl)Cl)cc1OC
InChIInChI=1S/C21H24Cl2N6O4/c1-21(22,23)19(28-17(30)11-13-7-8-15(31-2)16(10-13)32-3)29-20(26-12-24)27-14-6-5-9-25-18(14)33-4/h5-10,19H,11H2,1-4H3,(H,28,30)(H2,26,27,29)
InChIKeyORBQRCOUYGUISE-UHFFFAOYSA-N
MW495.37 g/mol
LogP2.82
Rot. Bonds9

About N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[(2-methoxy-3-pyridinyl)amino]methylidene]amino]propyl]-2-(3,4-dimethoxyphenyl)acetamide

N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[(2-methoxy-3-pyridinyl)amino]methylidene]amino]propyl]-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 11225680) has the molecular formula C21H24Cl2N6O4 and a molecular weight of 495.37 g/mol. Its IUPAC name is N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[(2-methoxy-3-pyridinyl)amino]methylidene]amino]propyl]-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[(2-methoxy-3-pyridinyl)amino]methylidene]amino]propyl]-2-(3,4-dimethoxyphenyl)acetamide
PubChem CID11225680
Molecular FormulaC21H24Cl2N6O4
Molecular Weight495.37 g/mol
Exact Mass494.12
IUPAC NameN-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[(2-methoxy-3-pyridinyl)amino]methylidene]amino]propyl]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NC(/N=C(\NC#N)Nc2cccnc2OC)C(C)(Cl)Cl)cc1OC
InChIInChI=1S/C21H24Cl2N6O4/c1-21(22,23)19(28-17(30)11-13-7-8-15(31-2)16(10-13)32-3)29-20(26-12-24)27-14-6-5-9-25-18(14)33-4/h5-10,19H,11H2,1-4H3,(H,28,30)(H2,26,27,29)
InChIKeyORBQRCOUYGUISE-UHFFFAOYSA-N
XLogP2.82
TPSA129.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.37
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[(2-methoxy-3-pyridinyl)amino]methylidene]amino]propyl]-2-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[(2-methoxy-3-pyridinyl)amino]methylidene]amino]propyl]-2-(3,4-dimethoxyphenyl)acetamide (CID 11225680) is N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[(2-methoxy-3-pyridinyl)amino]methylidene]amino]propyl]-2-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[(2-methoxy-3-pyridinyl)amino]methylidene]amino]propyl]-2-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[(2-methoxy-3-pyridinyl)amino]methylidene]amino]propyl]-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc(CC(=O)NC(/N=C(\NC#N)Nc2cccnc2OC)C(C)(Cl)Cl)cc1OC.
What is the InChIKey of N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[(2-methoxy-3-pyridinyl)amino]methylidene]amino]propyl]-2-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is ORBQRCOUYGUISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N6O4/c1-21(22,23)19(28-17(30)11-13-7-8-15(31-2)16(10-13)32-3)29-20(26-12-24)27-14-6-5-9-25-18(14)33-4/h5-10,19H,11H2,1-4H3,(H,28,30)(H2,26,27,29).
What are the key properties of N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[(2-methoxy-3-pyridinyl)amino]methylidene]amino]propyl]-2-(3,4-dimethoxyphenyl)acetamide?
N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[(2-methoxy-3-pyridinyl)amino]methylidene]amino]propyl]-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 495.37 g/mol, XLogP of 2.82, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-dichloro-1-[(Z)-[(cyanoamino)-[(2-methoxy-3-pyridinyl)amino]methylidene]amino]propyl]-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 11225680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).