2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide

C26H35N5O — CID 86885522

IUPAC2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CN1CCCN(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C26H35N5O/c1-18(2)20-9-7-10-21(19(3)4)25(20)29-24(32)17-30-13-8-14-31(16-15-30)26-27-22-11-5-6-12-23(22)28-26/h5-7,9-12,18-19H,8,13-17H2,1-4H3,(H,27,28)(H,29,32)
InChIKeyNKSHVRZGUIZJHK-UHFFFAOYSA-N
MW433.60 g/mol
LogP4.96
Rot. Bonds6

About 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide

2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide (PubChem CID 86885522) has the molecular formula C26H35N5O and a molecular weight of 433.60 g/mol. Its IUPAC name is 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
PubChem CID86885522
Molecular FormulaC26H35N5O
Molecular Weight433.60 g/mol
Exact Mass433.28
IUPAC Name2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)CN1CCCN(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C26H35N5O/c1-18(2)20-9-7-10-21(19(3)4)25(20)29-24(32)17-30-13-8-14-31(16-15-30)26-27-22-11-5-6-12-23(22)28-26/h5-7,9-12,18-19H,8,13-17H2,1-4H3,(H,27,28)(H,29,32)
InChIKeyNKSHVRZGUIZJHK-UHFFFAOYSA-N
XLogP4.96
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]acetyl]amino]benzoate
CID 86892491
2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-[cyclopropyl(phenyl)methyl]acetamide
CID 86892426
N-[2,6-di(propan-2-yl)phenyl]-2-(4-phenylpiperazin-1-yl)acetamide
CID 4797794
2-(azocan-1-yl)-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 8583845
1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone
CID 133410090
2-[4-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[2,4,6-tri(propan-2-yl)phenyl]acetamide
CID 22247154
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
CID 118767536
N-[2,6-di(propan-2-yl)phenyl]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 19164657
2-(4-methyl-1,4-diazepan-1-yl)-1H-benzimidazole
CID 10704647
2-[4-(2-methylphenyl)piperazin-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 8726239
N-[2,6-di(propan-2-yl)phenyl]-2-[4-(3-hydroxypropyl)piperazin-1-yl]acetamide
CID 22272767
ethyl 4-[2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 86892430

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide?
The IUPAC name of 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide (CID 86885522) is 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide.
What is the SMILES notation for 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide?
The canonical SMILES for 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide is CC(C)c1cccc(C(C)C)c1NC(=O)CN1CCCN(c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide?
The InChIKey is NKSHVRZGUIZJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O/c1-18(2)20-9-7-10-21(19(3)4)25(20)29-24(32)17-30-13-8-14-31(16-15-30)26-27-22-11-5-6-12-23(22)28-26/h5-7,9-12,18-19H,8,13-17H2,1-4H3,(H,27,28)(H,29,32).
What are the key properties of 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide?
2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-[2,6-di(propan-2-yl)phenyl]acetamide has a molecular weight of 433.60 g/mol, XLogP of 4.96, 6 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-[2,6-di(propan-2-yl)phenyl]acetamide is sourced from PubChem (CID 86885522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).