N-(3-anilino-2-methyl-3-phenyliminopropyl)-N-phenylbutanamide;hydrochloride

C26H30ClN3O — CID 71579957

IUPACN-(3-anilino-2-methyl-3-phenyliminopropyl)-N-phenylbutanamide;hydrochloride
SMILESCCCC(=O)N(CC(C)/C(=N\c1ccccc1)Nc1ccccc1)c1ccccc1.Cl
InChIInChI=1S/C26H29N3O.ClH/c1-3-13-25(30)29(24-18-11-6-12-19-24)20-21(2)26(27-22-14-7-4-8-15-22)28-23-16-9-5-10-17-23;/h4-12,14-19,21H,3,13,20H2,1-2H3,(H,27,28);1H
InChIKeyYVEVDGQPEWBPLX-UHFFFAOYSA-N
MW436.00 g/mol
LogP6.72
Rot. Bonds8

About N-(3-anilino-2-methyl-3-phenyliminopropyl)-N-phenylbutanamide;hydrochloride

N-(3-anilino-2-methyl-3-phenyliminopropyl)-N-phenylbutanamide;hydrochloride (PubChem CID 71579957) has the molecular formula C26H30ClN3O and a molecular weight of 436.00 g/mol. Its IUPAC name is N-(3-anilino-2-methyl-3-phenyliminopropyl)-N-phenylbutanamide;hydrochloride.

Molecular Properties

Compound NameN-(3-anilino-2-methyl-3-phenyliminopropyl)-N-phenylbutanamide;hydrochloride
PubChem CID71579957
Molecular FormulaC26H30ClN3O
Molecular Weight436.00 g/mol
Exact Mass435.21
IUPAC NameN-(3-anilino-2-methyl-3-phenyliminopropyl)-N-phenylbutanamide;hydrochloride
SMILESCCCC(=O)N(CC(C)/C(=N\c1ccccc1)Nc1ccccc1)c1ccccc1.Cl
InChIInChI=1S/C26H29N3O.ClH/c1-3-13-25(30)29(24-18-11-6-12-19-24)20-21(2)26(27-22-14-7-4-8-15-22)28-23-16-9-5-10-17-23;/h4-12,14-19,21H,3,13,20H2,1-2H3,(H,27,28);1H
InChIKeyYVEVDGQPEWBPLX-UHFFFAOYSA-N
XLogP6.72
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.00
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(3-anilino-2-methyl-3-phenyliminopropyl)-N-phenyltridecanamide
CID 2728902
N-(3-anilino-2-methyl-3-phenyliminopropyl)-N-phenylnonanamide chloride
CID 71737860
4-[butanoyl(2-carboxypropyl)amino]benzoic acid
CID 82320832
2-methyl-N-phenylpentanamide
CID 4627801
N-ethyl-N-phenyl-3-(1-phenylethylamino)propanamide
CID 109020294
(2R)-2-methoxy-N-phenylpentanamide
CID 70193042
3-[(1-anilino-1-oxopropan-2-yl)-propylamino]-2-methylpropanoic acid
CID 82326694
3-(4-chloro-N-pentanoylanilino)-2-methylpropanoic acid
CID 82320934
5-anilino-4-methyl-5-oxopentanoic acid
CID 58720000
ethyl 4-anilino-3-methyl-4-oxobutanoate
CID 10633516
N-[4-(N-methylanilino)phenyl]butanamide
CID 112986076
4-amino-N-butyl-N-phenylpentanamide
CID 64585388

Frequently Asked Questions

What is the IUPAC name of N-(3-anilino-2-methyl-3-phenyliminopropyl)-N-phenylbutanamide;hydrochloride?
The IUPAC name of N-(3-anilino-2-methyl-3-phenyliminopropyl)-N-phenylbutanamide;hydrochloride (CID 71579957) is N-(3-anilino-2-methyl-3-phenyliminopropyl)-N-phenylbutanamide;hydrochloride.
What is the SMILES notation for N-(3-anilino-2-methyl-3-phenyliminopropyl)-N-phenylbutanamide;hydrochloride?
The canonical SMILES for N-(3-anilino-2-methyl-3-phenyliminopropyl)-N-phenylbutanamide;hydrochloride is CCCC(=O)N(CC(C)/C(=N\c1ccccc1)Nc1ccccc1)c1ccccc1.Cl.
What is the InChIKey of N-(3-anilino-2-methyl-3-phenyliminopropyl)-N-phenylbutanamide;hydrochloride?
The InChIKey is YVEVDGQPEWBPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O.ClH/c1-3-13-25(30)29(24-18-11-6-12-19-24)20-21(2)26(27-22-14-7-4-8-15-22)28-23-16-9-5-10-17-23;/h4-12,14-19,21H,3,13,20H2,1-2H3,(H,27,28);1H.
What are the key properties of N-(3-anilino-2-methyl-3-phenyliminopropyl)-N-phenylbutanamide;hydrochloride?
N-(3-anilino-2-methyl-3-phenyliminopropyl)-N-phenylbutanamide;hydrochloride has a molecular weight of 436.00 g/mol, XLogP of 6.72, 8 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-phenylbutanamide;hydrochloride is sourced from PubChem (CID 71579957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).