3-[3-[2-(4-ethylpiperazin-1-yl)ethylcarbamoyl]phenyl]-N-phenylpiperidine-1-carboxamide

C27H37N5O2 — CID 46334212

IUPAC3-[3-[2-(4-ethylpiperazin-1-yl)ethylcarbamoyl]phenyl]-N-phenylpiperidine-1-carboxamide
SMILESCCN1CCN(CCNC(=O)c2cccc(C3CCCN(C(=O)Nc4ccccc4)C3)c2)CC1
InChIInChI=1S/C27H37N5O2/c1-2-30-16-18-31(19-17-30)15-13-28-26(33)23-9-6-8-22(20-23)24-10-7-14-32(21-24)27(34)29-25-11-4-3-5-12-25/h3-6,8-9,11-12,20,24H,2,7,10,13-19,21H2,1H3,(H,28,33)(H,29,34)
InChIKeyIRFIGRVHVYRUKD-UHFFFAOYSA-N
MW463.63 g/mol
LogP3.47
Rot. Bonds7

About 3-[3-[2-(4-ethylpiperazin-1-yl)ethylcarbamoyl]phenyl]-N-phenylpiperidine-1-carboxamide

3-[3-[2-(4-ethylpiperazin-1-yl)ethylcarbamoyl]phenyl]-N-phenylpiperidine-1-carboxamide (PubChem CID 46334212) has the molecular formula C27H37N5O2 and a molecular weight of 463.63 g/mol. Its IUPAC name is 3-[3-[2-(4-ethylpiperazin-1-yl)ethylcarbamoyl]phenyl]-N-phenylpiperidine-1-carboxamide.

Molecular Properties

Compound Name3-[3-[2-(4-ethylpiperazin-1-yl)ethylcarbamoyl]phenyl]-N-phenylpiperidine-1-carboxamide
PubChem CID46334212
Molecular FormulaC27H37N5O2
Molecular Weight463.63 g/mol
Exact Mass463.29
IUPAC Name3-[3-[2-(4-ethylpiperazin-1-yl)ethylcarbamoyl]phenyl]-N-phenylpiperidine-1-carboxamide
SMILESCCN1CCN(CCNC(=O)c2cccc(C3CCCN(C(=O)Nc4ccccc4)C3)c2)CC1
InChIInChI=1S/C27H37N5O2/c1-2-30-16-18-31(19-17-30)15-13-28-26(33)23-9-6-8-22(20-23)24-10-7-14-32(21-24)27(34)29-25-11-4-3-5-12-25/h3-6,8-9,11-12,20,24H,2,7,10,13-19,21H2,1H3,(H,28,33)(H,29,34)
InChIKeyIRFIGRVHVYRUKD-UHFFFAOYSA-N
XLogP3.47
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(4-ethylpiperazin-1-yl)ethylcarbamoyl]phenyl]-N-phenylpiperidine-1-carboxamide?
The IUPAC name of 3-[3-[2-(4-ethylpiperazin-1-yl)ethylcarbamoyl]phenyl]-N-phenylpiperidine-1-carboxamide (CID 46334212) is 3-[3-[2-(4-ethylpiperazin-1-yl)ethylcarbamoyl]phenyl]-N-phenylpiperidine-1-carboxamide.
What is the SMILES notation for 3-[3-[2-(4-ethylpiperazin-1-yl)ethylcarbamoyl]phenyl]-N-phenylpiperidine-1-carboxamide?
The canonical SMILES for 3-[3-[2-(4-ethylpiperazin-1-yl)ethylcarbamoyl]phenyl]-N-phenylpiperidine-1-carboxamide is CCN1CCN(CCNC(=O)c2cccc(C3CCCN(C(=O)Nc4ccccc4)C3)c2)CC1.
What is the InChIKey of 3-[3-[2-(4-ethylpiperazin-1-yl)ethylcarbamoyl]phenyl]-N-phenylpiperidine-1-carboxamide?
The InChIKey is IRFIGRVHVYRUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O2/c1-2-30-16-18-31(19-17-30)15-13-28-26(33)23-9-6-8-22(20-23)24-10-7-14-32(21-24)27(34)29-25-11-4-3-5-12-25/h3-6,8-9,11-12,20,24H,2,7,10,13-19,21H2,1H3,(H,28,33)(H,29,34).
What are the key properties of 3-[3-[2-(4-ethylpiperazin-1-yl)ethylcarbamoyl]phenyl]-N-phenylpiperidine-1-carboxamide?
3-[3-[2-(4-ethylpiperazin-1-yl)ethylcarbamoyl]phenyl]-N-phenylpiperidine-1-carboxamide has a molecular weight of 463.63 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(4-ethylpiperazin-1-yl)ethylcarbamoyl]phenyl]-N-phenylpiperidine-1-carboxamide is sourced from PubChem (CID 46334212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).