4-chloro-N-[3-(3-ethoxypropylcarbamoyl)-4-piperidin-1-ylphenyl]-3-nitrobenzamide

C24H29ClN4O5 — CID 4689885

IUPAC4-chloro-N-[3-(3-ethoxypropylcarbamoyl)-4-piperidin-1-ylphenyl]-3-nitrobenzamide
SMILESCCOCCCNC(=O)c1cc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1N1CCCCC1
InChIInChI=1S/C24H29ClN4O5/c1-2-34-14-6-11-26-24(31)19-16-18(8-10-21(19)28-12-4-3-5-13-28)27-23(30)17-7-9-20(25)22(15-17)29(32)33/h7-10,15-16H,2-6,11-14H2,1H3,(H,26,31)(H,27,30)
InChIKeyFKQDZWWSERMFKG-UHFFFAOYSA-N
MW488.97 g/mol
LogP4.65
Rot. Bonds10

About 4-chloro-N-[3-(3-ethoxypropylcarbamoyl)-4-piperidin-1-ylphenyl]-3-nitrobenzamide

4-chloro-N-[3-(3-ethoxypropylcarbamoyl)-4-piperidin-1-ylphenyl]-3-nitrobenzamide (PubChem CID 4689885) has the molecular formula C24H29ClN4O5 and a molecular weight of 488.97 g/mol. Its IUPAC name is 4-chloro-N-[3-(3-ethoxypropylcarbamoyl)-4-piperidin-1-ylphenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[3-(3-ethoxypropylcarbamoyl)-4-piperidin-1-ylphenyl]-3-nitrobenzamide
PubChem CID4689885
Molecular FormulaC24H29ClN4O5
Molecular Weight488.97 g/mol
Exact Mass488.18
IUPAC Name4-chloro-N-[3-(3-ethoxypropylcarbamoyl)-4-piperidin-1-ylphenyl]-3-nitrobenzamide
SMILESCCOCCCNC(=O)c1cc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1N1CCCCC1
InChIInChI=1S/C24H29ClN4O5/c1-2-34-14-6-11-26-24(31)19-16-18(8-10-21(19)28-12-4-3-5-13-28)27-23(30)17-7-9-20(25)22(15-17)29(32)33/h7-10,15-16H,2-6,11-14H2,1H3,(H,26,31)(H,27,30)
InChIKeyFKQDZWWSERMFKG-UHFFFAOYSA-N
XLogP4.65
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.97
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(3-ethoxypropylcarbamoyl)-4-piperidin-1-ylphenyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[3-(3-ethoxypropylcarbamoyl)-4-piperidin-1-ylphenyl]-3-nitrobenzamide (CID 4689885) is 4-chloro-N-[3-(3-ethoxypropylcarbamoyl)-4-piperidin-1-ylphenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[3-(3-ethoxypropylcarbamoyl)-4-piperidin-1-ylphenyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[3-(3-ethoxypropylcarbamoyl)-4-piperidin-1-ylphenyl]-3-nitrobenzamide is CCOCCCNC(=O)c1cc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1N1CCCCC1.
What is the InChIKey of 4-chloro-N-[3-(3-ethoxypropylcarbamoyl)-4-piperidin-1-ylphenyl]-3-nitrobenzamide?
The InChIKey is FKQDZWWSERMFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O5/c1-2-34-14-6-11-26-24(31)19-16-18(8-10-21(19)28-12-4-3-5-13-28)27-23(30)17-7-9-20(25)22(15-17)29(32)33/h7-10,15-16H,2-6,11-14H2,1H3,(H,26,31)(H,27,30).
What are the key properties of 4-chloro-N-[3-(3-ethoxypropylcarbamoyl)-4-piperidin-1-ylphenyl]-3-nitrobenzamide?
4-chloro-N-[3-(3-ethoxypropylcarbamoyl)-4-piperidin-1-ylphenyl]-3-nitrobenzamide has a molecular weight of 488.97 g/mol, XLogP of 4.65, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(3-ethoxypropylcarbamoyl)-4-piperidin-1-ylphenyl]-3-nitrobenzamide is sourced from PubChem (CID 4689885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).