4-[3-(2-aminoanilino)-3-oxopropyl]-N-[(1-benzylpiperidin-4-yl)methyl]benzamide

C29H34N4O2 — CID 171354343

IUPAC4-[3-(2-aminoanilino)-3-oxopropyl]-N-[(1-benzylpiperidin-4-yl)methyl]benzamide
SMILESNc1ccccc1NC(=O)CCc1ccc(C(=O)NCC2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C29H34N4O2/c30-26-8-4-5-9-27(26)32-28(34)15-12-22-10-13-25(14-11-22)29(35)31-20-23-16-18-33(19-17-23)21-24-6-2-1-3-7-24/h1-11,13-14,23H,12,15-21,30H2,(H,31,35)(H,32,34)
InChIKeyGYLKBTRUQMSHSG-UHFFFAOYSA-N
MW470.62 g/mol
LogP4.48
Rot. Bonds9

About 4-[3-(2-aminoanilino)-3-oxopropyl]-N-[(1-benzylpiperidin-4-yl)methyl]benzamide

4-[3-(2-aminoanilino)-3-oxopropyl]-N-[(1-benzylpiperidin-4-yl)methyl]benzamide (PubChem CID 171354343) has the molecular formula C29H34N4O2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 4-[3-(2-aminoanilino)-3-oxopropyl]-N-[(1-benzylpiperidin-4-yl)methyl]benzamide.

Molecular Properties

Compound Name4-[3-(2-aminoanilino)-3-oxopropyl]-N-[(1-benzylpiperidin-4-yl)methyl]benzamide
PubChem CID171354343
Molecular FormulaC29H34N4O2
Molecular Weight470.62 g/mol
Exact Mass470.27
IUPAC Name4-[3-(2-aminoanilino)-3-oxopropyl]-N-[(1-benzylpiperidin-4-yl)methyl]benzamide
SMILESNc1ccccc1NC(=O)CCc1ccc(C(=O)NCC2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C29H34N4O2/c30-26-8-4-5-9-27(26)32-28(34)15-12-22-10-13-25(14-11-22)29(35)31-20-23-16-18-33(19-17-23)21-24-6-2-1-3-7-24/h1-11,13-14,23H,12,15-21,30H2,(H,31,35)(H,32,34)
InChIKeyGYLKBTRUQMSHSG-UHFFFAOYSA-N
XLogP4.48
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminophenyl)-4-[[(1-benzylpiperidin-4-yl)methylamino]methyl]benzamide
CID 171354291
4-N-(2-aminophenyl)-1-N-(cyclopropylmethyl)benzene-1,4-dicarboxamide
CID 10380630
N-(2-aminophenyl)-3-(4-benzylpiperazin-1-yl)propanamide
CID 113220983
N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-4-hydroxybenzamide
CID 58933474
(E)-3-[4-[(1-benzylpiperidin-4-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
CID 175172599
N-(2-aminophenyl)-4-(3-phenylpropanoylamino)benzamide
CID 11394274
4-N-phenyl-1-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]benzene-1,4-dicarboxamide
CID 167930415
3-phenyl-N-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]propanamide
CID 16895855
N-[(1-benzylpiperidin-4-yl)methyl]-2-(4-methoxyphenyl)acetamide
CID 16895674
N-[(1-benzylpiperidin-4-yl)methyl]-3-methoxybenzamide
CID 16895714
5-amino-N-[(1-benzylpiperidin-4-yl)methyl]-2-methylbenzamide
CID 120645363
N-(cyclopropylmethyl)-3-phenylpropanamide
CID 51076426

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-aminoanilino)-3-oxopropyl]-N-[(1-benzylpiperidin-4-yl)methyl]benzamide?
The IUPAC name of 4-[3-(2-aminoanilino)-3-oxopropyl]-N-[(1-benzylpiperidin-4-yl)methyl]benzamide (CID 171354343) is 4-[3-(2-aminoanilino)-3-oxopropyl]-N-[(1-benzylpiperidin-4-yl)methyl]benzamide.
What is the SMILES notation for 4-[3-(2-aminoanilino)-3-oxopropyl]-N-[(1-benzylpiperidin-4-yl)methyl]benzamide?
The canonical SMILES for 4-[3-(2-aminoanilino)-3-oxopropyl]-N-[(1-benzylpiperidin-4-yl)methyl]benzamide is Nc1ccccc1NC(=O)CCc1ccc(C(=O)NCC2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[3-(2-aminoanilino)-3-oxopropyl]-N-[(1-benzylpiperidin-4-yl)methyl]benzamide?
The InChIKey is GYLKBTRUQMSHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O2/c30-26-8-4-5-9-27(26)32-28(34)15-12-22-10-13-25(14-11-22)29(35)31-20-23-16-18-33(19-17-23)21-24-6-2-1-3-7-24/h1-11,13-14,23H,12,15-21,30H2,(H,31,35)(H,32,34).
What are the key properties of 4-[3-(2-aminoanilino)-3-oxopropyl]-N-[(1-benzylpiperidin-4-yl)methyl]benzamide?
4-[3-(2-aminoanilino)-3-oxopropyl]-N-[(1-benzylpiperidin-4-yl)methyl]benzamide has a molecular weight of 470.62 g/mol, XLogP of 4.48, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-aminoanilino)-3-oxopropyl]-N-[(1-benzylpiperidin-4-yl)methyl]benzamide is sourced from PubChem (CID 171354343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).