2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(2,4-dichlorophenyl)propanamide

C21H23Cl2N5O — CID 86885539

IUPAC2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(2,4-dichlorophenyl)propanamide
SMILESCC(C(=O)Nc1ccc(Cl)cc1Cl)N1CCCN(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C21H23Cl2N5O/c1-14(20(29)24-17-8-7-15(22)13-16(17)23)27-9-4-10-28(12-11-27)21-25-18-5-2-3-6-19(18)26-21/h2-3,5-8,13-14H,4,9-12H2,1H3,(H,24,29)(H,25,26)
InChIKeyRFBPVBHQWMAIPS-UHFFFAOYSA-N
MW432.36 g/mol
LogP4.41
Rot. Bonds4

About 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(2,4-dichlorophenyl)propanamide

2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(2,4-dichlorophenyl)propanamide (PubChem CID 86885539) has the molecular formula C21H23Cl2N5O and a molecular weight of 432.36 g/mol. Its IUPAC name is 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(2,4-dichlorophenyl)propanamide.

Molecular Properties

Compound Name2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(2,4-dichlorophenyl)propanamide
PubChem CID86885539
Molecular FormulaC21H23Cl2N5O
Molecular Weight432.36 g/mol
Exact Mass431.13
IUPAC Name2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(2,4-dichlorophenyl)propanamide
SMILESCC(C(=O)Nc1ccc(Cl)cc1Cl)N1CCCN(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C21H23Cl2N5O/c1-14(20(29)24-17-8-7-15(22)13-16(17)23)27-9-4-10-28(12-11-27)21-25-18-5-2-3-6-19(18)26-21/h2-3,5-8,13-14H,4,9-12H2,1H3,(H,24,29)(H,25,26)
InChIKeyRFBPVBHQWMAIPS-UHFFFAOYSA-N
XLogP4.41
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(methylcarbamoyl)propanamide
CID 95238276
2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(1,3-benzothiazol-2-yl)propanamide
CID 86892404
2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 86885538
(2S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2,4-dichlorophenyl)propanamide
CID 7858169
N-(2,4-dichlorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 46800951
(2S)-2-(4-acetylpiperazin-1-yl)-N-(2,4-dichlorophenyl)propanamide
CID 2690225
(2R)-2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-(2,4-dichlorophenyl)propanamide
CID 9131167
2-(1H-benzimidazol-2-ylsulfanyl)-N-(2,4-dichlorophenyl)propanamide
CID 3344758
N-(2-chloro-4-fluorophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propanamide
CID 87019504
(2S)-2-(azepan-1-yl)-N-(4-chloro-2-fluorophenyl)propanamide
CID 9249888
2-[4-[1-(2,4-difluorophenyl)ethyl]-1,4-diazepan-1-yl]-1H-benzimidazole
CID 86892522
2-[1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-5-(3-chlorophenyl)-1,3,4-oxadiazole
CID 86885580

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(2,4-dichlorophenyl)propanamide?
The IUPAC name of 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(2,4-dichlorophenyl)propanamide (CID 86885539) is 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(2,4-dichlorophenyl)propanamide.
What is the SMILES notation for 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(2,4-dichlorophenyl)propanamide?
The canonical SMILES for 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(2,4-dichlorophenyl)propanamide is CC(C(=O)Nc1ccc(Cl)cc1Cl)N1CCCN(c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(2,4-dichlorophenyl)propanamide?
The InChIKey is RFBPVBHQWMAIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N5O/c1-14(20(29)24-17-8-7-15(22)13-16(17)23)27-9-4-10-28(12-11-27)21-25-18-5-2-3-6-19(18)26-21/h2-3,5-8,13-14H,4,9-12H2,1H3,(H,24,29)(H,25,26).
What are the key properties of 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(2,4-dichlorophenyl)propanamide?
2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(2,4-dichlorophenyl)propanamide has a molecular weight of 432.36 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(2,4-dichlorophenyl)propanamide is sourced from PubChem (CID 86885539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).