2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide

C22H26N6O4 — CID 86885538

IUPAC2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)N1CCCN(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C22H26N6O4/c1-15(21(29)23-19-14-16(28(30)31)8-9-20(19)32-2)26-10-5-11-27(13-12-26)22-24-17-6-3-4-7-18(17)25-22/h3-4,6-9,14-15H,5,10-13H2,1-2H3,(H,23,29)(H,24,25)
InChIKeyUACXSRFCGJMKCT-UHFFFAOYSA-N
MW438.49 g/mol
LogP3.02
Rot. Bonds6

About 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide

2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide (PubChem CID 86885538) has the molecular formula C22H26N6O4 and a molecular weight of 438.49 g/mol. Its IUPAC name is 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
PubChem CID86885538
Molecular FormulaC22H26N6O4
Molecular Weight438.49 g/mol
Exact Mass438.20
IUPAC Name2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)N1CCCN(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C22H26N6O4/c1-15(21(29)23-19-14-16(28(30)31)8-9-20(19)32-2)26-10-5-11-27(13-12-26)22-24-17-6-3-4-7-18(17)25-22/h3-4,6-9,14-15H,5,10-13H2,1-2H3,(H,23,29)(H,24,25)
InChIKeyUACXSRFCGJMKCT-UHFFFAOYSA-N
XLogP3.02
TPSA116.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

N-(2-methoxy-5-nitrophenyl)-2-(4-phenylpiperazin-1-yl)propanamide
CID 51167725
2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(2,4-dichlorophenyl)propanamide
CID 86885539
(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2368536
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2586033
(2S)-2-[4-[(2S)-1-hydroxypropan-2-yl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 97221207
(2R)-2-[4-[(2R)-1-hydroxypropan-2-yl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 97221210
(2S)-N-(2-methoxy-5-nitrophenyl)-2-morpholin-4-ylpropanamide
CID 2654021
(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
[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 51132499
(2S)-N-(2-methoxy-5-nitrophenyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propanamide
CID 41093099
(2S)-2-[4-(1H-indol-3-yl)piperidin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 41379567

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide?
The IUPAC name of 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide (CID 86885538) is 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide.
What is the SMILES notation for 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide?
The canonical SMILES for 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide is COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)N1CCCN(c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide?
The InChIKey is UACXSRFCGJMKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O4/c1-15(21(29)23-19-14-16(28(30)31)8-9-20(19)32-2)26-10-5-11-27(13-12-26)22-24-17-6-3-4-7-18(17)25-22/h3-4,6-9,14-15H,5,10-13H2,1-2H3,(H,23,29)(H,24,25).
What are the key properties of 2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide?
2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide has a molecular weight of 438.49 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-methoxy-5-nitrophenyl)propanamide is sourced from PubChem (CID 86885538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).