N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

C21H23N3O3 — CID 45493372

IUPACN-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESCC(C)Cc1nc2ccc(NC(=O)c3ccc4c(c3)OCCCO4)cc2[nH]1
InChIInChI=1S/C21H23N3O3/c1-13(2)10-20-23-16-6-5-15(12-17(16)24-20)22-21(25)14-4-7-18-19(11-14)27-9-3-8-26-18/h4-7,11-13H,3,8-10H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyLWMPGKWMNDQRSZ-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.18
Rot. Bonds4

About N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (PubChem CID 45493372) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.

Molecular Properties

Compound NameN-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
PubChem CID45493372
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC NameN-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESCC(C)Cc1nc2ccc(NC(=O)c3ccc4c(c3)OCCCO4)cc2[nH]1
InChIInChI=1S/C21H23N3O3/c1-13(2)10-20-23-16-6-5-15(12-17(16)24-20)22-21(25)14-4-7-18-19(11-14)27-9-3-8-26-18/h4-7,11-13H,3,8-10H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyLWMPGKWMNDQRSZ-UHFFFAOYSA-N
XLogP4.18
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3-dimethylquinoxaline-6-carboxamide
CID 46563844
N-quinoxalin-6-yl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 4898801
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(dimethylamino)benzamide
CID 26070602
methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-5-(2-methylpropyl)-1,3-thiazole-4-carboxylate
CID 71705789
N-(1H-benzimidazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 18105110
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(2-methylpropyl)benzene-1,4-dicarboxamide
CID 109043993
N-[2-[(dimethylamino)methyl]-3H-benzimidazol-5-yl]-1,2-benzothiazole-5-carboxamide
CID 166327747
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methylpyridine-3-carboxamide
CID 18154829
4-methyl-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]benzamide
CID 46328967
N-(4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 94206602
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-fluorobenzamide
CID 26070603
N-(1H-benzimidazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 3547940

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The IUPAC name of N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (CID 45493372) is N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.
What is the SMILES notation for N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The canonical SMILES for N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is CC(C)Cc1nc2ccc(NC(=O)c3ccc4c(c3)OCCCO4)cc2[nH]1.
What is the InChIKey of N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The InChIKey is LWMPGKWMNDQRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-13(2)10-20-23-16-6-5-15(12-17(16)24-20)22-21(25)14-4-7-18-19(11-14)27-9-3-8-26-18/h4-7,11-13H,3,8-10H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide has a molecular weight of 365.43 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylpropyl)-3H-benzimidazol-5-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is sourced from PubChem (CID 45493372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).