N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-4-phenylbutanamide

C24H31N5O — CID 11361743

IUPACN-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-4-phenylbutanamide
SMILESCc1ccccc1N/C(=N/C(NC(=O)CCCc1ccccc1)C(C)(C)C)NC#N
InChIInChI=1S/C24H31N5O/c1-18-11-8-9-15-20(18)27-23(26-17-25)29-22(24(2,3)4)28-21(30)16-10-14-19-12-6-5-7-13-19/h5-9,11-13,15,22H,10,14,16H2,1-4H3,(H,28,30)(H2,26,27,29)
InChIKeyXXPHSXHVTAUNJP-UHFFFAOYSA-N
MW405.55 g/mol
LogP4.34
Rot. Bonds7

About N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-4-phenylbutanamide

N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-4-phenylbutanamide (PubChem CID 11361743) has the molecular formula C24H31N5O and a molecular weight of 405.55 g/mol. Its IUPAC name is N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-4-phenylbutanamide.

Molecular Properties

Compound NameN-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-4-phenylbutanamide
PubChem CID11361743
Molecular FormulaC24H31N5O
Molecular Weight405.55 g/mol
Exact Mass405.25
IUPAC NameN-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-4-phenylbutanamide
SMILESCc1ccccc1N/C(=N/C(NC(=O)CCCc1ccccc1)C(C)(C)C)NC#N
InChIInChI=1S/C24H31N5O/c1-18-11-8-9-15-20(18)27-23(26-17-25)29-22(24(2,3)4)28-21(30)16-10-14-19-12-6-5-7-13-19/h5-9,11-13,15,22H,10,14,16H2,1-4H3,(H,28,30)(H2,26,27,29)
InChIKeyXXPHSXHVTAUNJP-UHFFFAOYSA-N
XLogP4.34
TPSA89.31 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-4-phenylbutanamide?
The IUPAC name of N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-4-phenylbutanamide (CID 11361743) is N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-4-phenylbutanamide.
What is the SMILES notation for N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-4-phenylbutanamide?
The canonical SMILES for N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-4-phenylbutanamide is Cc1ccccc1N/C(=N/C(NC(=O)CCCc1ccccc1)C(C)(C)C)NC#N.
What is the InChIKey of N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-4-phenylbutanamide?
The InChIKey is XXPHSXHVTAUNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O/c1-18-11-8-9-15-20(18)27-23(26-17-25)29-22(24(2,3)4)28-21(30)16-10-14-19-12-6-5-7-13-19/h5-9,11-13,15,22H,10,14,16H2,1-4H3,(H,28,30)(H2,26,27,29).
What are the key properties of N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-4-phenylbutanamide?
N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-4-phenylbutanamide has a molecular weight of 405.55 g/mol, XLogP of 4.34, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-4-phenylbutanamide is sourced from PubChem (CID 11361743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).