N-(3-anilino-2-methyl-3-phenyliminopropyl)-N-phenyltridecanamide

C35H47N3O — CID 2728902

IUPACN-(3-anilino-2-methyl-3-phenyliminopropyl)-N-phenyltridecanamide
SMILESCCCCCCCCCCCCC(=O)N(CC(C)/C(=N\c1ccccc1)Nc1ccccc1)c1ccccc1
InChIInChI=1S/C35H47N3O/c1-3-4-5-6-7-8-9-10-11-21-28-34(39)38(33-26-19-14-20-27-33)29-30(2)35(36-31-22-15-12-16-23-31)37-32-24-17-13-18-25-32/h12-20,22-27,30H,3-11,21,28-29H2,1-2H3,(H,36,37)
InChIKeyKYIBCWITQMUASL-UHFFFAOYSA-N
MW525.78 g/mol
LogP9.81
Rot. Bonds17

About N-(3-anilino-2-methyl-3-phenyliminopropyl)-N-phenyltridecanamide

N-(3-anilino-2-methyl-3-phenyliminopropyl)-N-phenyltridecanamide (PubChem CID 2728902) has the molecular formula C35H47N3O and a molecular weight of 525.78 g/mol. Its IUPAC name is N-(3-anilino-2-methyl-3-phenyliminopropyl)-N-phenyltridecanamide.

Molecular Properties

Compound NameN-(3-anilino-2-methyl-3-phenyliminopropyl)-N-phenyltridecanamide
PubChem CID2728902
Molecular FormulaC35H47N3O
Molecular Weight525.78 g/mol
Exact Mass525.37
IUPAC NameN-(3-anilino-2-methyl-3-phenyliminopropyl)-N-phenyltridecanamide
SMILESCCCCCCCCCCCCC(=O)N(CC(C)/C(=N\c1ccccc1)Nc1ccccc1)c1ccccc1
InChIInChI=1S/C35H47N3O/c1-3-4-5-6-7-8-9-10-11-21-28-34(39)38(33-26-19-14-20-27-33)29-30(2)35(36-31-22-15-12-16-23-31)37-32-24-17-13-18-25-32/h12-20,22-27,30H,3-11,21,28-29H2,1-2H3,(H,36,37)
InChIKeyKYIBCWITQMUASL-UHFFFAOYSA-N
XLogP9.81
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.78
LogP ≤ 59.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(3-anilino-2-methyl-3-phenyliminopropyl)-N-phenyltridecanamide?
The IUPAC name of N-(3-anilino-2-methyl-3-phenyliminopropyl)-N-phenyltridecanamide (CID 2728902) is N-(3-anilino-2-methyl-3-phenyliminopropyl)-N-phenyltridecanamide.
What is the SMILES notation for N-(3-anilino-2-methyl-3-phenyliminopropyl)-N-phenyltridecanamide?
The canonical SMILES for N-(3-anilino-2-methyl-3-phenyliminopropyl)-N-phenyltridecanamide is CCCCCCCCCCCCC(=O)N(CC(C)/C(=N\c1ccccc1)Nc1ccccc1)c1ccccc1.
What is the InChIKey of N-(3-anilino-2-methyl-3-phenyliminopropyl)-N-phenyltridecanamide?
The InChIKey is KYIBCWITQMUASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N3O/c1-3-4-5-6-7-8-9-10-11-21-28-34(39)38(33-26-19-14-20-27-33)29-30(2)35(36-31-22-15-12-16-23-31)37-32-24-17-13-18-25-32/h12-20,22-27,30H,3-11,21,28-29H2,1-2H3,(H,36,37).
What are the key properties of N-(3-anilino-2-methyl-3-phenyliminopropyl)-N-phenyltridecanamide?
N-(3-anilino-2-methyl-3-phenyliminopropyl)-N-phenyltridecanamide has a molecular weight of 525.78 g/mol, XLogP of 9.81, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-anilino-2-methyl-3-phenyliminopropyl)-N-phenyltridecanamide is sourced from PubChem (CID 2728902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).