N-[3-[4-(3-methylpyrrolidin-1-yl)anilino]-3-oxo-1-phenylpropyl]benzamide

C27H29N3O2 — CID 56559267

IUPACN-[3-[4-(3-methylpyrrolidin-1-yl)anilino]-3-oxo-1-phenylpropyl]benzamide
SMILESCC1CCN(c2ccc(NC(=O)CC(NC(=O)c3ccccc3)c3ccccc3)cc2)C1
InChIInChI=1S/C27H29N3O2/c1-20-16-17-30(19-20)24-14-12-23(13-15-24)28-26(31)18-25(21-8-4-2-5-9-21)29-27(32)22-10-6-3-7-11-22/h2-15,20,25H,16-19H2,1H3,(H,28,31)(H,29,32)
InChIKeyQXYGBBOVVKIVNJ-UHFFFAOYSA-N
MW427.55 g/mol
LogP5.03
Rot. Bonds7

About N-[3-[4-(3-methylpyrrolidin-1-yl)anilino]-3-oxo-1-phenylpropyl]benzamide

N-[3-[4-(3-methylpyrrolidin-1-yl)anilino]-3-oxo-1-phenylpropyl]benzamide (PubChem CID 56559267) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is N-[3-[4-(3-methylpyrrolidin-1-yl)anilino]-3-oxo-1-phenylpropyl]benzamide.

Molecular Properties

Compound NameN-[3-[4-(3-methylpyrrolidin-1-yl)anilino]-3-oxo-1-phenylpropyl]benzamide
PubChem CID56559267
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC NameN-[3-[4-(3-methylpyrrolidin-1-yl)anilino]-3-oxo-1-phenylpropyl]benzamide
SMILESCC1CCN(c2ccc(NC(=O)CC(NC(=O)c3ccccc3)c3ccccc3)cc2)C1
InChIInChI=1S/C27H29N3O2/c1-20-16-17-30(19-20)24-14-12-23(13-15-24)28-26(31)18-25(21-8-4-2-5-9-21)29-27(32)22-10-6-3-7-11-22/h2-15,20,25H,16-19H2,1H3,(H,28,31)(H,29,32)
InChIKeyQXYGBBOVVKIVNJ-UHFFFAOYSA-N
XLogP5.03
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-benzhydryloxy-N-[4-(3-methylpyrrolidin-1-yl)phenyl]acetamide
CID 56556328
N-[(1S)-3-(4-methylanilino)-3-oxo-1-phenylpropyl]benzamide
CID 7899822
4-[(3-benzamido-3-phenylpropanoyl)amino]-N-methylbenzamide
CID 55333107
N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-(phenylcarbamoylamino)benzamide
CID 56556326
N-[3-[4-(carbamoylamino)anilino]-3-oxo-1-phenylpropyl]benzamide
CID 55527938
N-[3-oxo-1-phenyl-3-[4-(1,2,4-triazol-1-yl)anilino]propyl]benzamide
CID 55561337
N-[3-[[1-(2-anilino-2-oxoethyl)piperidin-4-yl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 55518864
3-phenyl-3-[[4-(4-piperidin-4-ylpiperidin-1-yl)benzoyl]amino]propanoic acid
CID 54187632
N-[3-[3-(cyclopropanecarbonylamino)anilino]-3-oxo-1-phenylpropyl]benzamide
CID 55573209
4-ethoxy-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56559078
N-[(1S)-3-(3-acetylanilino)-3-oxo-1-phenylpropyl]benzamide
CID 2464081
N-[(1S)-3-(2,6-dimethylanilino)-3-oxo-1-phenylpropyl]benzamide
CID 51870095

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-methylpyrrolidin-1-yl)anilino]-3-oxo-1-phenylpropyl]benzamide?
The IUPAC name of N-[3-[4-(3-methylpyrrolidin-1-yl)anilino]-3-oxo-1-phenylpropyl]benzamide (CID 56559267) is N-[3-[4-(3-methylpyrrolidin-1-yl)anilino]-3-oxo-1-phenylpropyl]benzamide.
What is the SMILES notation for N-[3-[4-(3-methylpyrrolidin-1-yl)anilino]-3-oxo-1-phenylpropyl]benzamide?
The canonical SMILES for N-[3-[4-(3-methylpyrrolidin-1-yl)anilino]-3-oxo-1-phenylpropyl]benzamide is CC1CCN(c2ccc(NC(=O)CC(NC(=O)c3ccccc3)c3ccccc3)cc2)C1.
What is the InChIKey of N-[3-[4-(3-methylpyrrolidin-1-yl)anilino]-3-oxo-1-phenylpropyl]benzamide?
The InChIKey is QXYGBBOVVKIVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-20-16-17-30(19-20)24-14-12-23(13-15-24)28-26(31)18-25(21-8-4-2-5-9-21)29-27(32)22-10-6-3-7-11-22/h2-15,20,25H,16-19H2,1H3,(H,28,31)(H,29,32).
What are the key properties of N-[3-[4-(3-methylpyrrolidin-1-yl)anilino]-3-oxo-1-phenylpropyl]benzamide?
N-[3-[4-(3-methylpyrrolidin-1-yl)anilino]-3-oxo-1-phenylpropyl]benzamide has a molecular weight of 427.55 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-methylpyrrolidin-1-yl)anilino]-3-oxo-1-phenylpropyl]benzamide is sourced from PubChem (CID 56559267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).