N-[3-[1-[3-[2-(2-chlorophenyl)-5-nitrobenzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]acetamide

C29H30ClN5O3 — CID 68602814

IUPACN-[3-[1-[3-[2-(2-chlorophenyl)-5-nitrobenzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C2CCN(CCCn3c(-c4ccccc4Cl)nc4cc([N+](=O)[O-])ccc43)CC2)c1
InChIInChI=1S/C29H30ClN5O3/c1-20(36)31-23-7-4-6-22(18-23)21-12-16-33(17-13-21)14-5-15-34-28-11-10-24(35(37)38)19-27(28)32-29(34)25-8-2-3-9-26(25)30/h2-4,6-11,18-19,21H,5,12-17H2,1H3,(H,31,36)
InChIKeySIVAUVLRLXLBIJ-UHFFFAOYSA-N
MW532.04 g/mol
LogP6.49
Rot. Bonds8

About N-[3-[1-[3-[2-(2-chlorophenyl)-5-nitrobenzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]acetamide

N-[3-[1-[3-[2-(2-chlorophenyl)-5-nitrobenzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]acetamide (PubChem CID 68602814) has the molecular formula C29H30ClN5O3 and a molecular weight of 532.04 g/mol. Its IUPAC name is N-[3-[1-[3-[2-(2-chlorophenyl)-5-nitrobenzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[1-[3-[2-(2-chlorophenyl)-5-nitrobenzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]acetamide
PubChem CID68602814
Molecular FormulaC29H30ClN5O3
Molecular Weight532.04 g/mol
Exact Mass531.20
IUPAC NameN-[3-[1-[3-[2-(2-chlorophenyl)-5-nitrobenzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C2CCN(CCCn3c(-c4ccccc4Cl)nc4cc([N+](=O)[O-])ccc43)CC2)c1
InChIInChI=1S/C29H30ClN5O3/c1-20(36)31-23-7-4-6-22(18-23)21-12-16-33(17-13-21)14-5-15-34-28-11-10-24(35(37)38)19-27(28)32-29(34)25-8-2-3-9-26(25)30/h2-4,6-11,18-19,21H,5,12-17H2,1H3,(H,31,36)
InChIKeySIVAUVLRLXLBIJ-UHFFFAOYSA-N
XLogP6.49
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.04
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 N-[3-[1-[3-[2-(2-chlorophenyl)-5-nitrobenzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]acetamide?
The IUPAC name of N-[3-[1-[3-[2-(2-chlorophenyl)-5-nitrobenzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]acetamide (CID 68602814) is N-[3-[1-[3-[2-(2-chlorophenyl)-5-nitrobenzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[1-[3-[2-(2-chlorophenyl)-5-nitrobenzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[1-[3-[2-(2-chlorophenyl)-5-nitrobenzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]acetamide is CC(=O)Nc1cccc(C2CCN(CCCn3c(-c4ccccc4Cl)nc4cc([N+](=O)[O-])ccc43)CC2)c1.
What is the InChIKey of N-[3-[1-[3-[2-(2-chlorophenyl)-5-nitrobenzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]acetamide?
The InChIKey is SIVAUVLRLXLBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN5O3/c1-20(36)31-23-7-4-6-22(18-23)21-12-16-33(17-13-21)14-5-15-34-28-11-10-24(35(37)38)19-27(28)32-29(34)25-8-2-3-9-26(25)30/h2-4,6-11,18-19,21H,5,12-17H2,1H3,(H,31,36).
What are the key properties of N-[3-[1-[3-[2-(2-chlorophenyl)-5-nitrobenzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]acetamide?
N-[3-[1-[3-[2-(2-chlorophenyl)-5-nitrobenzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]acetamide has a molecular weight of 532.04 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[3-[2-(2-chlorophenyl)-5-nitrobenzimidazol-1-yl]propyl]piperidin-4-yl]phenyl]acetamide is sourced from PubChem (CID 68602814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).