1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea

C18H24N4O3 — CID 94029203

IUPAC1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea
SMILESC[C@H](NC(=O)NCCCn1cccn1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H24N4O3/c1-14(15-5-6-16-17(13-15)25-12-4-11-24-16)21-18(23)19-7-2-9-22-10-3-8-20-22/h3,5-6,8,10,13-14H,2,4,7,9,11-12H2,1H3,(H2,19,21,23)/t14-/m0/s1
InChIKeyXJMGXANEWLDZRK-AWEZNQCLSA-N
MW344.42 g/mol
LogP2.49
Rot. Bonds6

About 1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea

1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea (PubChem CID 94029203) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is 1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea.

Molecular Properties

Compound Name1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea
PubChem CID94029203
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea
SMILESC[C@H](NC(=O)NCCCn1cccn1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H24N4O3/c1-14(15-5-6-16-17(13-15)25-12-4-11-24-16)21-18(23)19-7-2-9-22-10-3-8-20-22/h3,5-6,8,10,13-14H,2,4,7,9,11-12H2,1H3,(H2,19,21,23)/t14-/m0/s1
InChIKeyXJMGXANEWLDZRK-AWEZNQCLSA-N
XLogP2.49
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea
CID 94194557
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(pyrazol-1-ylmethyl)benzamide
CID 55579728
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-propylurea
CID 29024804
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea
CID 51325897
1-[(1S)-1-(2-oxo-1,3-dihydroindol-5-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea
CID 95130541
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-butylurea
CID 27459871
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea
CID 51083675
1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea
CID 167922474
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[[(2S)-1-pyrazol-1-ylpropan-2-yl]amino]acetamide
CID 95279663
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[[(2R)-1-pyrazol-1-ylpropan-2-yl]amino]acetamide
CID 95279664
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-morpholin-4-ylethyl)urea
CID 51077475
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[2-(2-methylphenyl)ethyl]urea
CID 18129431

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea?
The IUPAC name of 1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea (CID 94029203) is 1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea.
What is the SMILES notation for 1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea?
The canonical SMILES for 1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea is C[C@H](NC(=O)NCCCn1cccn1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea?
The InChIKey is XJMGXANEWLDZRK-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-14(15-5-6-16-17(13-15)25-12-4-11-24-16)21-18(23)19-7-2-9-22-10-3-8-20-22/h3,5-6,8,10,13-14H,2,4,7,9,11-12H2,1H3,(H2,19,21,23)/t14-/m0/s1.
What are the key properties of 1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea?
1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea has a molecular weight of 344.42 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea is sourced from PubChem (CID 94029203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).