[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone

C21H23N5O5 — CID 51132499

IUPAC[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone
SMILESCOc1cc(C(=O)N2CCCN(c3nc4ccccc4[nH]3)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C21H23N5O5/c1-30-18-12-14(17(26(28)29)13-19(18)31-2)20(27)24-8-5-9-25(11-10-24)21-22-15-6-3-4-7-16(15)23-21/h3-4,6-7,12-13H,5,8-11H2,1-2H3,(H,22,23)
InChIKeyJHMDZACZNUAKCS-UHFFFAOYSA-N
MW425.45 g/mol
LogP2.84
Rot. Bonds5

About [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone

[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone (PubChem CID 51132499) has the molecular formula C21H23N5O5 and a molecular weight of 425.45 g/mol. Its IUPAC name is [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone
PubChem CID51132499
Molecular FormulaC21H23N5O5
Molecular Weight425.45 g/mol
Exact Mass425.17
IUPAC Name[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone
SMILESCOc1cc(C(=O)N2CCCN(c3nc4ccccc4[nH]3)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C21H23N5O5/c1-30-18-12-14(17(26(28)29)13-19(18)31-2)20(27)24-8-5-9-25(11-10-24)21-22-15-6-3-4-7-16(15)23-21/h3-4,6-7,12-13H,5,8-11H2,1-2H3,(H,22,23)
InChIKeyJHMDZACZNUAKCS-UHFFFAOYSA-N
XLogP2.84
TPSA113.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 52.84
H-Bond Donors ≤ 51
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

(4,5-dimethoxy-2-nitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 1312765
2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 86885538
(2-methyl-5-nitrophenyl)-[4-(6-nitro-1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 75456718
[2-methoxy-5-nitro-4-(piperidine-1-carbonyl)phenyl] benzoate
CID 89044199
(4,5-dimethoxy-2-nitrophenyl)-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]methanone
CID 121060494
1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]ethanone
CID 110376496
1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 126816820
(4,5-dimethoxy-2-nitrophenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone
CID 108731183
[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone
CID 86949207
[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-(2-iodophenyl)methanone
CID 133282698
[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 25268868
[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(2-chloro-6-pyrrolidin-1-yl-4-pyridinyl)methanone
CID 86942580

Frequently Asked Questions

What is the IUPAC name of [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone?
The IUPAC name of [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone (CID 51132499) is [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone.
What is the SMILES notation for [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone?
The canonical SMILES for [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone is COc1cc(C(=O)N2CCCN(c3nc4ccccc4[nH]3)CC2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone?
The InChIKey is JHMDZACZNUAKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O5/c1-30-18-12-14(17(26(28)29)13-19(18)31-2)20(27)24-8-5-9-25(11-10-24)21-22-15-6-3-4-7-16(15)23-21/h3-4,6-7,12-13H,5,8-11H2,1-2H3,(H,22,23).
What are the key properties of [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone?
[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone has a molecular weight of 425.45 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone is sourced from PubChem (CID 51132499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).