N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-methoxybenzamide

C29H30Cl3N5O3 — CID 21100910

IUPACN-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCCCN2CCN(c3cc(Cl)ccc3OC)CC2)ccc1-c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C29H30Cl3N5O3/c1-39-26-7-5-19(30)15-25(26)37-12-10-36(11-13-37)9-3-8-33-29(38)18-4-6-20(27(14-18)40-2)28-34-23-16-21(31)22(32)17-24(23)35-28/h4-7,14-17H,3,8-13H2,1-2H3,(H,33,38)(H,34,35)
InChIKeyZVTKBCCEXNZESF-UHFFFAOYSA-N
MW602.95 g/mol
LogP6.15
Rot. Bonds9

About N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-methoxybenzamide

N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-methoxybenzamide (PubChem CID 21100910) has the molecular formula C29H30Cl3N5O3 and a molecular weight of 602.95 g/mol. Its IUPAC name is N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-methoxybenzamide.

Molecular Properties

Compound NameN-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-methoxybenzamide
PubChem CID21100910
Molecular FormulaC29H30Cl3N5O3
Molecular Weight602.95 g/mol
Exact Mass601.14
IUPAC NameN-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCCCN2CCN(c3cc(Cl)ccc3OC)CC2)ccc1-c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C29H30Cl3N5O3/c1-39-26-7-5-19(30)15-25(26)37-12-10-36(11-13-37)9-3-8-33-29(38)18-4-6-20(27(14-18)40-2)28-34-23-16-21(31)22(32)17-24(23)35-28/h4-7,14-17H,3,8-13H2,1-2H3,(H,33,38)(H,34,35)
InChIKeyZVTKBCCEXNZESF-UHFFFAOYSA-N
XLogP6.15
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.95
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(5,6-Dichlorobenzimidazol-2-yl)-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)-3-methoxybenzamide
CID 9913417
4-(6-chloro-1H-benzimidazol-2-yl)-3-ethoxy-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 21101048
tert-butyl (3S,4S)-3-[(6-chloro-1H-benzimidazol-2-yl)amino]-4-(3-phenoxybenzoyl)oxypyrrolidine-1-carboxylate
CID 72946741
4-(1H-benzo[f]benzimidazol-2-yl)-N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-fluorobenzamide
CID 21100781
N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-methylbenzamide
CID 21100911
4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-ethoxybenzamide
CID 21100990
N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-fluorobenzamide
CID 21101021
N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-methoxy-4-(6-methoxy-1H-benzimidazol-2-yl)benzamide
CID 21101057
N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(6-methoxy-1H-benzimidazol-2-yl)benzamide
CID 21101059
N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]benzamide
CID 21101089
N-(1-benzylpiperidin-4-yl)-4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)-3-methoxybenzamide
CID 44534223
4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-ethoxy-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide
CID 44534256

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-methoxybenzamide?
The IUPAC name of N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-methoxybenzamide (CID 21100910) is N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-methoxybenzamide.
What is the SMILES notation for N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-methoxybenzamide?
The canonical SMILES for N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-methoxybenzamide is COc1cc(C(=O)NCCCN2CCN(c3cc(Cl)ccc3OC)CC2)ccc1-c1nc2cc(Cl)c(Cl)cc2[nH]1.
What is the InChIKey of N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-methoxybenzamide?
The InChIKey is ZVTKBCCEXNZESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl3N5O3/c1-39-26-7-5-19(30)15-25(26)37-12-10-36(11-13-37)9-3-8-33-29(38)18-4-6-20(27(14-18)40-2)28-34-23-16-21(31)22(32)17-24(23)35-28/h4-7,14-17H,3,8-13H2,1-2H3,(H,33,38)(H,34,35).
What are the key properties of N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-methoxybenzamide?
N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-methoxybenzamide has a molecular weight of 602.95 g/mol, XLogP of 6.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-4-(5,6-dichloro-1H-benzimidazol-2-yl)-3-methoxybenzamide is sourced from PubChem (CID 21100910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).