3-[4-[N-(2-methylpropyl)anilino]piperidin-1-yl]-3-oxo-N-(4-phenylphenyl)propanamide

C30H35N3O2 — CID 91201568

IUPAC3-[4-[N-(2-methylpropyl)anilino]piperidin-1-yl]-3-oxo-N-(4-phenylphenyl)propanamide
SMILESCC(C)CN(c1ccccc1)C1CCN(C(=O)CC(=O)Nc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C30H35N3O2/c1-23(2)22-33(27-11-7-4-8-12-27)28-17-19-32(20-18-28)30(35)21-29(34)31-26-15-13-25(14-16-26)24-9-5-3-6-10-24/h3-16,23,28H,17-22H2,1-2H3,(H,31,34)
InChIKeyCHRLKCKHDWRCKE-UHFFFAOYSA-N
MW469.63 g/mol
LogP5.84
Rot. Bonds8

About 3-[4-[N-(2-methylpropyl)anilino]piperidin-1-yl]-3-oxo-N-(4-phenylphenyl)propanamide

3-[4-[N-(2-methylpropyl)anilino]piperidin-1-yl]-3-oxo-N-(4-phenylphenyl)propanamide (PubChem CID 91201568) has the molecular formula C30H35N3O2 and a molecular weight of 469.63 g/mol. Its IUPAC name is 3-[4-[N-(2-methylpropyl)anilino]piperidin-1-yl]-3-oxo-N-(4-phenylphenyl)propanamide.

Molecular Properties

Compound Name3-[4-[N-(2-methylpropyl)anilino]piperidin-1-yl]-3-oxo-N-(4-phenylphenyl)propanamide
PubChem CID91201568
Molecular FormulaC30H35N3O2
Molecular Weight469.63 g/mol
Exact Mass469.27
IUPAC Name3-[4-[N-(2-methylpropyl)anilino]piperidin-1-yl]-3-oxo-N-(4-phenylphenyl)propanamide
SMILESCC(C)CN(c1ccccc1)C1CCN(C(=O)CC(=O)Nc2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C30H35N3O2/c1-23(2)22-33(27-11-7-4-8-12-27)28-17-19-32(20-18-28)30(35)21-29(34)31-26-15-13-25(14-16-26)24-9-5-3-6-10-24/h3-16,23,28H,17-22H2,1-2H3,(H,31,34)
InChIKeyCHRLKCKHDWRCKE-UHFFFAOYSA-N
XLogP5.84
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-methylpentanoyl)piperazin-1-yl]-N-phenylacetamide
CID 37280943
2-methyl-5-[4-[N-(2-methylpropyl)-4-phenylmethoxyanilino]piperidin-1-yl]-5-oxopentanamide
CID 18380702
N-cyclopropyl-2-[4-[methyl-[(4-phenylphenyl)carbamoyl]amino]piperidin-1-yl]acetamide
CID 20782512
2-[4-(hydroxymethyl)piperidin-1-yl]-N-(4-phenylphenyl)acetamide
CID 60510320
1-[1-(3-methylbutanoyl)piperidin-4-yl]-3-phenylurea
CID 110638001
3-(azepan-1-yl)-N-[4-(dimethylamino)phenyl]-3-oxopropanamide
CID 108952723
2-[4-[cyclobutyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
CID 121469257
2-methyl-3-[methyl-[2-oxo-2-(4-phenylanilino)ethyl]amino]propanoic acid
CID 122120087
N-[4-(dimethylamino)phenyl]-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944450
4-(hydroxymethyl)-N-(4-phenylphenyl)piperidine-1-carboxamide
CID 111486727
3-(4-methylpiperidin-1-yl)-3-oxo-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 108942827
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylpiperidin-1-yl)-3-oxopropanamide
CID 108942842

Frequently Asked Questions

What is the IUPAC name of 3-[4-[N-(2-methylpropyl)anilino]piperidin-1-yl]-3-oxo-N-(4-phenylphenyl)propanamide?
The IUPAC name of 3-[4-[N-(2-methylpropyl)anilino]piperidin-1-yl]-3-oxo-N-(4-phenylphenyl)propanamide (CID 91201568) is 3-[4-[N-(2-methylpropyl)anilino]piperidin-1-yl]-3-oxo-N-(4-phenylphenyl)propanamide.
What is the SMILES notation for 3-[4-[N-(2-methylpropyl)anilino]piperidin-1-yl]-3-oxo-N-(4-phenylphenyl)propanamide?
The canonical SMILES for 3-[4-[N-(2-methylpropyl)anilino]piperidin-1-yl]-3-oxo-N-(4-phenylphenyl)propanamide is CC(C)CN(c1ccccc1)C1CCN(C(=O)CC(=O)Nc2ccc(-c3ccccc3)cc2)CC1.
What is the InChIKey of 3-[4-[N-(2-methylpropyl)anilino]piperidin-1-yl]-3-oxo-N-(4-phenylphenyl)propanamide?
The InChIKey is CHRLKCKHDWRCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O2/c1-23(2)22-33(27-11-7-4-8-12-27)28-17-19-32(20-18-28)30(35)21-29(34)31-26-15-13-25(14-16-26)24-9-5-3-6-10-24/h3-16,23,28H,17-22H2,1-2H3,(H,31,34).
What are the key properties of 3-[4-[N-(2-methylpropyl)anilino]piperidin-1-yl]-3-oxo-N-(4-phenylphenyl)propanamide?
3-[4-[N-(2-methylpropyl)anilino]piperidin-1-yl]-3-oxo-N-(4-phenylphenyl)propanamide has a molecular weight of 469.63 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[N-(2-methylpropyl)anilino]piperidin-1-yl]-3-oxo-N-(4-phenylphenyl)propanamide is sourced from PubChem (CID 91201568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).