3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-imidazol-1-ylpropanamide

C15H17N3O3 — CID 17461417

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-imidazol-1-ylpropanamide
SMILESNC(=O)CC(c1ccc2c(c1)OCCCO2)n1ccnc1
InChIInChI=1S/C15H17N3O3/c16-15(19)9-12(18-5-4-17-10-18)11-2-3-13-14(8-11)21-7-1-6-20-13/h2-5,8,10,12H,1,6-7,9H2,(H2,16,19)
InChIKeyPWVQWQSUSJWSJC-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.51
Rot. Bonds4

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-imidazol-1-ylpropanamide

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-imidazol-1-ylpropanamide (PubChem CID 17461417) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-imidazol-1-ylpropanamide.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-imidazol-1-ylpropanamide
PubChem CID17461417
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-imidazol-1-ylpropanamide
SMILESNC(=O)CC(c1ccc2c(c1)OCCCO2)n1ccnc1
InChIInChI=1S/C15H17N3O3/c16-15(19)9-12(18-5-4-17-10-18)11-2-3-13-14(8-11)21-7-1-6-20-13/h2-5,8,10,12H,1,6-7,9H2,(H2,16,19)
InChIKeyPWVQWQSUSJWSJC-UHFFFAOYSA-N
XLogP1.51
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 43144969
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanamide
CID 65233622
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-imidazol-1-ylbutanamide
CID 46340042
2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 60869534
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-imidazol-1-ylethanamine
CID 16641652
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)imidazole-1-carboxamide
CID 81257810
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3-dioxo-6,7,8,9-tetrahydrobenzo[e]isoindol-2-yl)propanamide
CID 142079523
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(methylamino)propanoic acid
CID 65236261
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-imidazol-1-ylpropan-1-ol
CID 71135700
4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanoic acid
CID 66097078
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methylpiperazin-1-yl)ethanamine
CID 16641482
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]pyrimidin-4-one
CID 63769047

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-imidazol-1-ylpropanamide?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-imidazol-1-ylpropanamide (CID 17461417) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-imidazol-1-ylpropanamide.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-imidazol-1-ylpropanamide?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-imidazol-1-ylpropanamide is NC(=O)CC(c1ccc2c(c1)OCCCO2)n1ccnc1.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-imidazol-1-ylpropanamide?
The InChIKey is PWVQWQSUSJWSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c16-15(19)9-12(18-5-4-17-10-18)11-2-3-13-14(8-11)21-7-1-6-20-13/h2-5,8,10,12H,1,6-7,9H2,(H2,16,19).
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-imidazol-1-ylpropanamide?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-imidazol-1-ylpropanamide has a molecular weight of 287.32 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-imidazol-1-ylpropanamide is sourced from PubChem (CID 17461417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).