4-[[4-[4-[(2-aminophenyl)carbamoyl]phenyl]piperidin-1-yl]methyl]-N-ethylbenzamide

C28H32N4O2 — CID 25010550

IUPAC4-[[4-[4-[(2-aminophenyl)carbamoyl]phenyl]piperidin-1-yl]methyl]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(CN2CCC(c3ccc(C(=O)Nc4ccccc4N)cc3)CC2)cc1
InChIInChI=1S/C28H32N4O2/c1-2-30-27(33)23-9-7-20(8-10-23)19-32-17-15-22(16-18-32)21-11-13-24(14-12-21)28(34)31-26-6-4-3-5-25(26)29/h3-14,22H,2,15-19,29H2,1H3,(H,30,33)(H,31,34)
InChIKeyCRPSLFMUGWFWGH-UHFFFAOYSA-N
MW456.59 g/mol
LogP4.65
Rot. Bonds7

About 4-[[4-[4-[(2-aminophenyl)carbamoyl]phenyl]piperidin-1-yl]methyl]-N-ethylbenzamide

4-[[4-[4-[(2-aminophenyl)carbamoyl]phenyl]piperidin-1-yl]methyl]-N-ethylbenzamide (PubChem CID 25010550) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 4-[[4-[4-[(2-aminophenyl)carbamoyl]phenyl]piperidin-1-yl]methyl]-N-ethylbenzamide.

Molecular Properties

Compound Name4-[[4-[4-[(2-aminophenyl)carbamoyl]phenyl]piperidin-1-yl]methyl]-N-ethylbenzamide
PubChem CID25010550
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC Name4-[[4-[4-[(2-aminophenyl)carbamoyl]phenyl]piperidin-1-yl]methyl]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(CN2CCC(c3ccc(C(=O)Nc4ccccc4N)cc3)CC2)cc1
InChIInChI=1S/C28H32N4O2/c1-2-30-27(33)23-9-7-20(8-10-23)19-32-17-15-22(16-18-32)21-11-13-24(14-12-21)28(34)31-26-6-4-3-5-25(26)29/h3-14,22H,2,15-19,29H2,1H3,(H,30,33)(H,31,34)
InChIKeyCRPSLFMUGWFWGH-UHFFFAOYSA-N
XLogP4.65
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[(2-aminophenyl)carbamoyl]phenyl]piperidin-1-yl]methyl]-N-ethylbenzamide?
The IUPAC name of 4-[[4-[4-[(2-aminophenyl)carbamoyl]phenyl]piperidin-1-yl]methyl]-N-ethylbenzamide (CID 25010550) is 4-[[4-[4-[(2-aminophenyl)carbamoyl]phenyl]piperidin-1-yl]methyl]-N-ethylbenzamide.
What is the SMILES notation for 4-[[4-[4-[(2-aminophenyl)carbamoyl]phenyl]piperidin-1-yl]methyl]-N-ethylbenzamide?
The canonical SMILES for 4-[[4-[4-[(2-aminophenyl)carbamoyl]phenyl]piperidin-1-yl]methyl]-N-ethylbenzamide is CCNC(=O)c1ccc(CN2CCC(c3ccc(C(=O)Nc4ccccc4N)cc3)CC2)cc1.
What is the InChIKey of 4-[[4-[4-[(2-aminophenyl)carbamoyl]phenyl]piperidin-1-yl]methyl]-N-ethylbenzamide?
The InChIKey is CRPSLFMUGWFWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2/c1-2-30-27(33)23-9-7-20(8-10-23)19-32-17-15-22(16-18-32)21-11-13-24(14-12-21)28(34)31-26-6-4-3-5-25(26)29/h3-14,22H,2,15-19,29H2,1H3,(H,30,33)(H,31,34).
What are the key properties of 4-[[4-[4-[(2-aminophenyl)carbamoyl]phenyl]piperidin-1-yl]methyl]-N-ethylbenzamide?
4-[[4-[4-[(2-aminophenyl)carbamoyl]phenyl]piperidin-1-yl]methyl]-N-ethylbenzamide has a molecular weight of 456.59 g/mol, XLogP of 4.65, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[(2-aminophenyl)carbamoyl]phenyl]piperidin-1-yl]methyl]-N-ethylbenzamide is sourced from PubChem (CID 25010550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).