2-[1-[1-[3-(3,4-dichlorophenyl)pyrrolidin-2-yl]ethyl]-1,4-diazepan-2-yl]-1H-benzimidazole

C24H29Cl2N5 — CID 142642743

IUPAC2-[1-[1-[3-(3,4-dichlorophenyl)pyrrolidin-2-yl]ethyl]-1,4-diazepan-2-yl]-1H-benzimidazole
SMILESCC(C1NCCC1c1ccc(Cl)c(Cl)c1)N1CCCNCC1c1nc2ccccc2[nH]1
InChIInChI=1S/C24H29Cl2N5/c1-15(23-17(9-11-28-23)16-7-8-18(25)19(26)13-16)31-12-4-10-27-14-22(31)24-29-20-5-2-3-6-21(20)30-24/h2-3,5-8,13,15,17,22-23,27-28H,4,9-12,14H2,1H3,(H,29,30)
InChIKeyBDOCEIYDSDMNDU-UHFFFAOYSA-N
MW458.44 g/mol
LogP4.74
Rot. Bonds4

About 2-[1-[1-[3-(3,4-dichlorophenyl)pyrrolidin-2-yl]ethyl]-1,4-diazepan-2-yl]-1H-benzimidazole

2-[1-[1-[3-(3,4-dichlorophenyl)pyrrolidin-2-yl]ethyl]-1,4-diazepan-2-yl]-1H-benzimidazole (PubChem CID 142642743) has the molecular formula C24H29Cl2N5 and a molecular weight of 458.44 g/mol. Its IUPAC name is 2-[1-[1-[3-(3,4-dichlorophenyl)pyrrolidin-2-yl]ethyl]-1,4-diazepan-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[1-[1-[3-(3,4-dichlorophenyl)pyrrolidin-2-yl]ethyl]-1,4-diazepan-2-yl]-1H-benzimidazole
PubChem CID142642743
Molecular FormulaC24H29Cl2N5
Molecular Weight458.44 g/mol
Exact Mass457.18
IUPAC Name2-[1-[1-[3-(3,4-dichlorophenyl)pyrrolidin-2-yl]ethyl]-1,4-diazepan-2-yl]-1H-benzimidazole
SMILESCC(C1NCCC1c1ccc(Cl)c(Cl)c1)N1CCCNCC1c1nc2ccccc2[nH]1
InChIInChI=1S/C24H29Cl2N5/c1-15(23-17(9-11-28-23)16-7-8-18(25)19(26)13-16)31-12-4-10-27-14-22(31)24-29-20-5-2-3-6-21(20)30-24/h2-3,5-8,13,15,17,22-23,27-28H,4,9-12,14H2,1H3,(H,29,30)
InChIKeyBDOCEIYDSDMNDU-UHFFFAOYSA-N
XLogP4.74
TPSA55.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-propan-2-ylpiperazin-2-yl)-1H-benzimidazole
CID 44783469
N-[1-[1-[3-(3,4-dimethylphenyl)pyrrolidin-2-yl]ethyl]piperidin-2-yl]-N-(2-ethoxyethyl)-1H-benzimidazol-2-amine
CID 139816593
[2-(1H-benzimidazol-2-yl)piperazin-1-yl]-cyclopentylmethanone
CID 44783443
2-[(3S)-piperidin-3-yl]-1H-benzimidazole;dihydrochloride
CID 131870823
2-(1-ethylsulfonylpiperazin-2-yl)-1H-benzimidazole
CID 44783462
1-[2-(1H-benzimidazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 44783456
2-phenyl-1-propan-2-yl-1,4-diazepane
CID 82242017
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 43841790
[2-(1H-benzimidazol-2-yl)piperazin-1-yl]-naphthalen-2-ylmethanone
CID 44783449
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2-chloro-4-fluorophenyl)methanone
CID 51269954
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4,5-dichloro-1-methylpyrrol-2-yl)methanone
CID 55629262
(2R,4R)-2-(1H-benzimidazol-2-yl)-4-(3-chloropyrazin-2-yl)oxypiperidine-1-carbaldehyde
CID 124673335

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[3-(3,4-dichlorophenyl)pyrrolidin-2-yl]ethyl]-1,4-diazepan-2-yl]-1H-benzimidazole?
The IUPAC name of 2-[1-[1-[3-(3,4-dichlorophenyl)pyrrolidin-2-yl]ethyl]-1,4-diazepan-2-yl]-1H-benzimidazole (CID 142642743) is 2-[1-[1-[3-(3,4-dichlorophenyl)pyrrolidin-2-yl]ethyl]-1,4-diazepan-2-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[1-[1-[3-(3,4-dichlorophenyl)pyrrolidin-2-yl]ethyl]-1,4-diazepan-2-yl]-1H-benzimidazole?
The canonical SMILES for 2-[1-[1-[3-(3,4-dichlorophenyl)pyrrolidin-2-yl]ethyl]-1,4-diazepan-2-yl]-1H-benzimidazole is CC(C1NCCC1c1ccc(Cl)c(Cl)c1)N1CCCNCC1c1nc2ccccc2[nH]1.
What is the InChIKey of 2-[1-[1-[3-(3,4-dichlorophenyl)pyrrolidin-2-yl]ethyl]-1,4-diazepan-2-yl]-1H-benzimidazole?
The InChIKey is BDOCEIYDSDMNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl2N5/c1-15(23-17(9-11-28-23)16-7-8-18(25)19(26)13-16)31-12-4-10-27-14-22(31)24-29-20-5-2-3-6-21(20)30-24/h2-3,5-8,13,15,17,22-23,27-28H,4,9-12,14H2,1H3,(H,29,30).
What are the key properties of 2-[1-[1-[3-(3,4-dichlorophenyl)pyrrolidin-2-yl]ethyl]-1,4-diazepan-2-yl]-1H-benzimidazole?
2-[1-[1-[3-(3,4-dichlorophenyl)pyrrolidin-2-yl]ethyl]-1,4-diazepan-2-yl]-1H-benzimidazole has a molecular weight of 458.44 g/mol, XLogP of 4.74, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[3-(3,4-dichlorophenyl)pyrrolidin-2-yl]ethyl]-1,4-diazepan-2-yl]-1H-benzimidazole is sourced from PubChem (CID 142642743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).