N-[(1S)-1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide

C24H31N5O3 — CID 11224387

IUPACN-[(1S)-1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)N[C@@H](/N=C(\NC#N)Nc2ccccc2C)C(C)(C)C)cc1OC
InChIInChI=1S/C24H31N5O3/c1-16-9-7-8-10-18(16)27-23(26-15-25)29-22(24(2,3)4)28-21(30)14-17-11-12-19(31-5)20(13-17)32-6/h7-13,22H,14H2,1-6H3,(H,28,30)(H2,26,27,29)/t22-/m0/s1
InChIKeyUBYBLIILTZTSFV-QFIPXVFZSA-N
MW437.54 g/mol
LogP3.58
Rot. Bonds7

About N-[(1S)-1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide

N-[(1S)-1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 11224387) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is N-[(1S)-1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
PubChem CID11224387
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC NameN-[(1S)-1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)N[C@@H](/N=C(\NC#N)Nc2ccccc2C)C(C)(C)C)cc1OC
InChIInChI=1S/C24H31N5O3/c1-16-9-7-8-10-18(16)27-23(26-15-25)29-22(24(2,3)4)28-21(30)14-17-11-12-19(31-5)20(13-17)32-6/h7-13,22H,14H2,1-6H3,(H,28,30)(H2,26,27,29)/t22-/m0/s1
InChIKeyUBYBLIILTZTSFV-QFIPXVFZSA-N
XLogP3.58
TPSA107.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.58
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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Related Compounds

N-[1-[[(cyanoamino)-(2,3-difluoroanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 74932330
N-[1-[[[(2-chloro-3-pyridinyl)amino]-(cyanoamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 72773165
N-[1-[[(cyanoamino)-(2,4-difluoroanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 74932328
2-(4-chlorophenyl)-N-[1-[(E)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]acetamide
CID 23232552
2-(3,4-dimethoxyphenyl)-N-(2-methylphenyl)acetamide
CID 835508
2-(3,4-dimethoxyphenyl)-N-[2,2,2-trichloro-1-[(2-methylphenyl)carbamothioylamino]ethyl]acetamide
CID 2831480
N-[1-[(Z)-[1-(cyanoamino)-2-(2-methylphenyl)ethylidene]amino]-2,2-dimethylpropyl]-2-phenylacetamide
CID 25192981
3-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]-N-(2-methylphenyl)butanamide
CID 2876719
2-(3,4-dimethoxyphenyl)-N-[(2-methylphenyl)-phenylmethyl]acetamide
CID 43885736
2-(3-fluoro-4-methoxyphenyl)-N-(2-methylphenyl)acetamide
CID 9042833
2-(3,4-dimethoxyphenyl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 26883011
3-methoxy-4-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid
CID 23511700

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of N-[(1S)-1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide (CID 11224387) is N-[(1S)-1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for N-[(1S)-1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for N-[(1S)-1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc(CC(=O)N[C@@H](/N=C(\NC#N)Nc2ccccc2C)C(C)(C)C)cc1OC.
What is the InChIKey of N-[(1S)-1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is UBYBLIILTZTSFV-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-16-9-7-8-10-18(16)27-23(26-15-25)29-22(24(2,3)4)28-21(30)14-17-11-12-19(31-5)20(13-17)32-6/h7-13,22H,14H2,1-6H3,(H,28,30)(H2,26,27,29)/t22-/m0/s1.
What are the key properties of N-[(1S)-1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide?
N-[(1S)-1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 437.54 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 11224387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).