methyl 1-(tert-butylamino)-4-(3-methoxypropyl)-2-(4-nitrophenyl)imidazo[1,2-a]benzimidazole-7-carboxylate

C25H29N5O5 — CID 102111416

IUPACmethyl 1-(tert-butylamino)-4-(3-methoxypropyl)-2-(4-nitrophenyl)imidazo[1,2-a]benzimidazole-7-carboxylate
SMILESCOCCCn1c2ccc(C(=O)OC)cc2n2c(NC(C)(C)C)c(-c3ccc([N+](=O)[O-])cc3)nc12
InChIInChI=1S/C25H29N5O5/c1-25(2,3)27-22-21(16-7-10-18(11-8-16)30(32)33)26-24-28(13-6-14-34-4)19-12-9-17(23(31)35-5)15-20(19)29(22)24/h7-12,15,27H,6,13-14H2,1-5H3
InChIKeyWUBILYSVPLBUMQ-UHFFFAOYSA-N
MW479.54 g/mol
LogP4.90
Rot. Bonds8

About methyl 1-(tert-butylamino)-4-(3-methoxypropyl)-2-(4-nitrophenyl)imidazo[1,2-a]benzimidazole-7-carboxylate

methyl 1-(tert-butylamino)-4-(3-methoxypropyl)-2-(4-nitrophenyl)imidazo[1,2-a]benzimidazole-7-carboxylate (PubChem CID 102111416) has the molecular formula C25H29N5O5 and a molecular weight of 479.54 g/mol. Its IUPAC name is methyl 1-(tert-butylamino)-4-(3-methoxypropyl)-2-(4-nitrophenyl)imidazo[1,2-a]benzimidazole-7-carboxylate.

Molecular Properties

Compound Namemethyl 1-(tert-butylamino)-4-(3-methoxypropyl)-2-(4-nitrophenyl)imidazo[1,2-a]benzimidazole-7-carboxylate
PubChem CID102111416
Molecular FormulaC25H29N5O5
Molecular Weight479.54 g/mol
Exact Mass479.22
IUPAC Namemethyl 1-(tert-butylamino)-4-(3-methoxypropyl)-2-(4-nitrophenyl)imidazo[1,2-a]benzimidazole-7-carboxylate
SMILESCOCCCn1c2ccc(C(=O)OC)cc2n2c(NC(C)(C)C)c(-c3ccc([N+](=O)[O-])cc3)nc12
InChIInChI=1S/C25H29N5O5/c1-25(2,3)27-22-21(16-7-10-18(11-8-16)30(32)33)26-24-28(13-6-14-34-4)19-12-9-17(23(31)35-5)15-20(19)29(22)24/h7-12,15,27H,6,13-14H2,1-5H3
InChIKeyWUBILYSVPLBUMQ-UHFFFAOYSA-N
XLogP4.90
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 6-[3-(3-methoxypropyl)-2-(4-nitrophenyl)benzimidazol-5-yl]oxyhexanoate
CID 10115169
methyl 3-(4-methoxybutoxy)-4-nitrobenzoate
CID 23286730
1-[3-(tert-butylamino)-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-6-yl]ethenol
CID 70291269
methyl 3-(3-methoxypropylamino)-4-nitrobenzoate
CID 66786483
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
methyl 3-(4-nitrophenyl)-4-phenylbenzoate
CID 71664817
methyl 1-ethyl-2-methylbenzimidazole-5-carboxylate;2,4,6-trinitrophenol
CID 21232887
methyl 2-(4-nitroanilino)-1-propan-2-ylbenzimidazole-5-carboxylate
CID 101159829
1-[3-(2-methoxyethoxy)propyl]-5-nitroindole
CID 103413318
methyl 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzoate
CID 177149291
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-methoxyethylamino)-3-nitrobenzoate
CID 55403913
methyl 3-methyl-2-(4-nitrobenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 2104955

Frequently Asked Questions

What is the IUPAC name of methyl 1-(tert-butylamino)-4-(3-methoxypropyl)-2-(4-nitrophenyl)imidazo[1,2-a]benzimidazole-7-carboxylate?
The IUPAC name of methyl 1-(tert-butylamino)-4-(3-methoxypropyl)-2-(4-nitrophenyl)imidazo[1,2-a]benzimidazole-7-carboxylate (CID 102111416) is methyl 1-(tert-butylamino)-4-(3-methoxypropyl)-2-(4-nitrophenyl)imidazo[1,2-a]benzimidazole-7-carboxylate.
What is the SMILES notation for methyl 1-(tert-butylamino)-4-(3-methoxypropyl)-2-(4-nitrophenyl)imidazo[1,2-a]benzimidazole-7-carboxylate?
The canonical SMILES for methyl 1-(tert-butylamino)-4-(3-methoxypropyl)-2-(4-nitrophenyl)imidazo[1,2-a]benzimidazole-7-carboxylate is COCCCn1c2ccc(C(=O)OC)cc2n2c(NC(C)(C)C)c(-c3ccc([N+](=O)[O-])cc3)nc12.
What is the InChIKey of methyl 1-(tert-butylamino)-4-(3-methoxypropyl)-2-(4-nitrophenyl)imidazo[1,2-a]benzimidazole-7-carboxylate?
The InChIKey is WUBILYSVPLBUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O5/c1-25(2,3)27-22-21(16-7-10-18(11-8-16)30(32)33)26-24-28(13-6-14-34-4)19-12-9-17(23(31)35-5)15-20(19)29(22)24/h7-12,15,27H,6,13-14H2,1-5H3.
What are the key properties of methyl 1-(tert-butylamino)-4-(3-methoxypropyl)-2-(4-nitrophenyl)imidazo[1,2-a]benzimidazole-7-carboxylate?
methyl 1-(tert-butylamino)-4-(3-methoxypropyl)-2-(4-nitrophenyl)imidazo[1,2-a]benzimidazole-7-carboxylate has a molecular weight of 479.54 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(tert-butylamino)-4-(3-methoxypropyl)-2-(4-nitrophenyl)imidazo[1,2-a]benzimidazole-7-carboxylate is sourced from PubChem (CID 102111416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).