N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3H-benzimidazole-5-carboxamide

C19H19N3O3 — CID 110795256

IUPACN-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(NCCc1ccc2c(c1)OCCCO2)c1ccc2nc[nH]c2c1
InChIInChI=1S/C19H19N3O3/c23-19(14-3-4-15-16(11-14)22-12-21-15)20-7-6-13-2-5-17-18(10-13)25-9-1-8-24-17/h2-5,10-12H,1,6-9H2,(H,20,23)(H,21,22)
InChIKeyOPGZAKBMQYELQA-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.70
Rot. Bonds4

About N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3H-benzimidazole-5-carboxamide

N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3H-benzimidazole-5-carboxamide (PubChem CID 110795256) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3H-benzimidazole-5-carboxamide
PubChem CID110795256
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC NameN-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(NCCc1ccc2c(c1)OCCCO2)c1ccc2nc[nH]c2c1
InChIInChI=1S/C19H19N3O3/c23-19(14-3-4-15-16(11-14)22-12-21-15)20-7-6-13-2-5-17-18(10-13)25-9-1-8-24-17/h2-5,10-12H,1,6-9H2,(H,20,23)(H,21,22)
InChIKeyOPGZAKBMQYELQA-UHFFFAOYSA-N
XLogP2.70
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide
CID 110787887
N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]pyridine-3-carboxamide;hydrochloride
CID 110787889
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-fluorobenzamide
CID 2677541
N-[2-(4-propan-2-yloxyphenyl)ethyl]-3H-benzimidazole-5-carboxamide
CID 38503100
N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]-3H-benzimidazole-5-carboxamide
CID 155946321
N-[2-(1-methyl-2-oxo-3H-indol-5-yl)ethyl]-3H-benzimidazole-5-carboxamide
CID 110795482
N-[2-(3,4,5-trimethoxyphenyl)ethyl]-3H-benzimidazole-5-carboxamide
CID 146025489
N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 16547660
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 64532197
N-[2-(1,3-benzoxazol-6-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110796048
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-fluoro-4-methylbenzamide
CID 17450089
N-[2-(1,3-benzodioxol-5-yl)ethyl]naphthalene-2-carboxamide
CID 18117805

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3H-benzimidazole-5-carboxamide (CID 110795256) is N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3H-benzimidazole-5-carboxamide is O=C(NCCc1ccc2c(c1)OCCCO2)c1ccc2nc[nH]c2c1.
What is the InChIKey of N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is OPGZAKBMQYELQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c23-19(14-3-4-15-16(11-14)22-12-21-15)20-7-6-13-2-5-17-18(10-13)25-9-1-8-24-17/h2-5,10-12H,1,6-9H2,(H,20,23)(H,21,22).
What are the key properties of N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3H-benzimidazole-5-carboxamide?
N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 337.38 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 110795256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).