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

C27H30N4O2 — CID 25023859

IUPAC4-[[4-[4-[(2-aminophenyl)carbamoyl]phenyl]piperidin-1-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN2CCC(c3ccc(C(=O)Nc4ccccc4N)cc3)CC2)cc1
InChIInChI=1S/C27H30N4O2/c1-29-26(32)22-8-6-19(7-9-22)18-31-16-14-21(15-17-31)20-10-12-23(13-11-20)27(33)30-25-5-3-2-4-24(25)28/h2-13,21H,14-18,28H2,1H3,(H,29,32)(H,30,33)
InChIKeyPPIFUYCFGJGTGQ-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.26
Rot. Bonds6

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

4-[[4-[4-[(2-aminophenyl)carbamoyl]phenyl]piperidin-1-yl]methyl]-N-methylbenzamide (PubChem CID 25023859) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 4-[[4-[4-[(2-aminophenyl)carbamoyl]phenyl]piperidin-1-yl]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[4-[4-[(2-aminophenyl)carbamoyl]phenyl]piperidin-1-yl]methyl]-N-methylbenzamide
PubChem CID25023859
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name4-[[4-[4-[(2-aminophenyl)carbamoyl]phenyl]piperidin-1-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN2CCC(c3ccc(C(=O)Nc4ccccc4N)cc3)CC2)cc1
InChIInChI=1S/C27H30N4O2/c1-29-26(32)22-8-6-19(7-9-22)18-31-16-14-21(15-17-31)20-10-12-23(13-11-20)27(33)30-25-5-3-2-4-24(25)28/h2-13,21H,14-18,28H2,1H3,(H,29,32)(H,30,33)
InChIKeyPPIFUYCFGJGTGQ-UHFFFAOYSA-N
XLogP4.26
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.26
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-methylbenzamide?
The IUPAC name of 4-[[4-[4-[(2-aminophenyl)carbamoyl]phenyl]piperidin-1-yl]methyl]-N-methylbenzamide (CID 25023859) is 4-[[4-[4-[(2-aminophenyl)carbamoyl]phenyl]piperidin-1-yl]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[4-[4-[(2-aminophenyl)carbamoyl]phenyl]piperidin-1-yl]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[4-[4-[(2-aminophenyl)carbamoyl]phenyl]piperidin-1-yl]methyl]-N-methylbenzamide is CNC(=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-methylbenzamide?
The InChIKey is PPIFUYCFGJGTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-29-26(32)22-8-6-19(7-9-22)18-31-16-14-21(15-17-31)20-10-12-23(13-11-20)27(33)30-25-5-3-2-4-24(25)28/h2-13,21H,14-18,28H2,1H3,(H,29,32)(H,30,33).
What are the key properties of 4-[[4-[4-[(2-aminophenyl)carbamoyl]phenyl]piperidin-1-yl]methyl]-N-methylbenzamide?
4-[[4-[4-[(2-aminophenyl)carbamoyl]phenyl]piperidin-1-yl]methyl]-N-methylbenzamide has a molecular weight of 442.56 g/mol, XLogP of 4.26, 6 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-methylbenzamide is sourced from PubChem (CID 25023859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).