3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-piperidin-4-yl-1-propylurea

C18H27N3O3 — CID 166248880

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-piperidin-4-yl-1-propylurea
SMILESCCCN(C(=O)Nc1cccc2c1OCCCO2)C1CCNCC1
InChIInChI=1S/C18H27N3O3/c1-2-11-21(14-7-9-19-10-8-14)18(22)20-15-5-3-6-16-17(15)24-13-4-12-23-16/h3,5-6,14,19H,2,4,7-13H2,1H3,(H,20,22)
InChIKeyDJYWOGCDRDMUQD-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.84
Rot. Bonds4

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-piperidin-4-yl-1-propylurea

3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-piperidin-4-yl-1-propylurea (PubChem CID 166248880) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-piperidin-4-yl-1-propylurea.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-piperidin-4-yl-1-propylurea
PubChem CID166248880
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-piperidin-4-yl-1-propylurea
SMILESCCCN(C(=O)Nc1cccc2c1OCCCO2)C1CCNCC1
InChIInChI=1S/C18H27N3O3/c1-2-11-21(14-7-9-19-10-8-14)18(22)20-15-5-3-6-16-17(15)24-13-4-12-23-16/h3,5-6,14,19H,2,4,7-13H2,1H3,(H,20,22)
InChIKeyDJYWOGCDRDMUQD-UHFFFAOYSA-N
XLogP2.84
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-phenyl-1-piperidin-4-yl-1-propylurea
CID 18372791
N-(2,3-dihydro-1,4-benzodioxin-5-yl)piperidine-4-carboxamide;hydrochloride
CID 119298931
N-propyl-N-pyrrolidin-3-yl-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 60806852
N-piperidin-4-yl-N-propyl-3,4-dihydro-2H-chromene-4-carboxamide;hydrochloride
CID 119825491
N-(2,3-dihydro-1,4-benzodioxin-5-yl)piperidine-3-carboxamide;hydrochloride
CID 119298938
3-(3-chlorophenyl)-1-propyl-1-pyrrolidin-3-ylurea
CID 63300801
2-chloro-6-[[cyclopropyl(propyl)carbamoyl]amino]benzoic acid
CID 63723129
N-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-piperidin-3-ylbutanamide
CID 119740871
2-(2,6-dimethylanilino)-N-piperidin-4-yl-N-propylacetamide;dihydrochloride
CID 119826378
1-[2-(diethylamino)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-5-yl)urea
CID 60545632
3-(4-chlorophenyl)-1-piperidin-3-yl-1-propylurea
CID 63637628
2-[[piperidin-4-yl(propyl)carbamoyl]amino]acetic acid
CID 61408503

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-piperidin-4-yl-1-propylurea?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-piperidin-4-yl-1-propylurea (CID 166248880) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-piperidin-4-yl-1-propylurea.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-piperidin-4-yl-1-propylurea?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-piperidin-4-yl-1-propylurea is CCCN(C(=O)Nc1cccc2c1OCCCO2)C1CCNCC1.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-piperidin-4-yl-1-propylurea?
The InChIKey is DJYWOGCDRDMUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-2-11-21(14-7-9-19-10-8-14)18(22)20-15-5-3-6-16-17(15)24-13-4-12-23-16/h3,5-6,14,19H,2,4,7-13H2,1H3,(H,20,22).
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-piperidin-4-yl-1-propylurea?
3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-piperidin-4-yl-1-propylurea has a molecular weight of 333.43 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-piperidin-4-yl-1-propylurea is sourced from PubChem (CID 166248880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).