N-[1-[[[(2-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide

C22H27ClN6O3 — CID 72773165

IUPACN-[1-[[[(2-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NC(N=C(NC#N)Nc2cccnc2Cl)C(C)(C)C)cc1OC
InChIInChI=1S/C22H27ClN6O3/c1-22(2,3)20(29-21(26-13-24)27-15-7-6-10-25-19(15)23)28-18(30)12-14-8-9-16(31-4)17(11-14)32-5/h6-11,20H,12H2,1-5H3,(H,28,30)(H2,26,27,29)
InChIKeyMYZDFWNBQYQHDX-UHFFFAOYSA-N
MW458.95 g/mol
LogP3.32
Rot. Bonds7

About N-[1-[[[(2-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide

N-[1-[[[(2-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 72773165) has the molecular formula C22H27ClN6O3 and a molecular weight of 458.95 g/mol. Its IUPAC name is N-[1-[[[(2-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[1-[[[(2-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
PubChem CID72773165
Molecular FormulaC22H27ClN6O3
Molecular Weight458.95 g/mol
Exact Mass458.18
IUPAC NameN-[1-[[[(2-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NC(N=C(NC#N)Nc2cccnc2Cl)C(C)(C)C)cc1OC
InChIInChI=1S/C22H27ClN6O3/c1-22(2,3)20(29-21(26-13-24)27-15-7-6-10-25-19(15)23)28-18(30)12-14-8-9-16(31-4)17(11-14)32-5/h6-11,20H,12H2,1-5H3,(H,28,30)(H2,26,27,29)
InChIKeyMYZDFWNBQYQHDX-UHFFFAOYSA-N
XLogP3.32
TPSA120.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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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Related Compounds

N-[(1S)-1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 11224387
N-[1-[[(cyanoamino)-(2,3-difluoroanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 74932330
N-[1-[[(cyanoamino)-(2,4-difluoroanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 74932328
N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-2-(4-fluorophenyl)acetamide
CID 11269479
2-(4-chlorophenyl)-N-[1-[(E)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]acetamide
CID 23232552
N-[1-[(Z)-[(cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-2-(4-methylsulfanylphenyl)acetamide
CID 11351651
4-chloro-N-[2,2-dichloro-1-[(Z)-[[(2-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]propyl]benzamide
CID 10115466
3-chloro-N-[2,2-dichloro-1-[[(cyanoamino)-[(2-methoxy-3-pyridinyl)amino]methylidene]amino]propyl]benzamide
CID 74002893
N-(2-chloro-3-pyridinyl)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]acetamide
CID 8558761
2-(4-chlorophenyl)-N-[1-[(Z)-[(cyanoamino)-quinolin-5-ylmethylidene]amino]-2,2-dimethylpropyl]acetamide
CID 11510327
2-(3,4-dimethoxyphenyl)-N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]acetamide
CID 1380668
5-[[(2-chloro-3-pyridinyl)amino]methyl]-2-methoxybenzonitrile
CID 65340847

Frequently Asked Questions

What is the IUPAC name of N-[1-[[[(2-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of N-[1-[[[(2-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide (CID 72773165) is N-[1-[[[(2-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for N-[1-[[[(2-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for N-[1-[[[(2-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc(CC(=O)NC(N=C(NC#N)Nc2cccnc2Cl)C(C)(C)C)cc1OC.
What is the InChIKey of N-[1-[[[(2-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is MYZDFWNBQYQHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6O3/c1-22(2,3)20(29-21(26-13-24)27-15-7-6-10-25-19(15)23)28-18(30)12-14-8-9-16(31-4)17(11-14)32-5/h6-11,20H,12H2,1-5H3,(H,28,30)(H2,26,27,29).
What are the key properties of N-[1-[[[(2-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide?
N-[1-[[[(2-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 458.95 g/mol, XLogP of 3.32, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[[(2-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 72773165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).