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

C19H26N4O3 — CID 167922474

IUPAC1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea
SMILESCc1[nH]ncc1CCCNC(=O)NC(C)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H26N4O3/c1-13(15-6-7-17-18(11-15)26-10-4-9-25-17)22-19(24)20-8-3-5-16-12-21-23-14(16)2/h6-7,11-13H,3-5,8-10H2,1-2H3,(H,21,23)(H2,20,22,24)
InChIKeyAKBOLDYPLGMJQP-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.87
Rot. Bonds6

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

1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea (PubChem CID 167922474) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is 1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea.

Molecular Properties

Compound Name1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea
PubChem CID167922474
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Name1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea
SMILESCc1[nH]ncc1CCCNC(=O)NC(C)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H26N4O3/c1-13(15-6-7-17-18(11-15)26-10-4-9-25-17)22-19(24)20-8-3-5-16-12-21-23-14(16)2/h6-7,11-13H,3-5,8-10H2,1-2H3,(H,21,23)(H2,20,22,24)
InChIKeyAKBOLDYPLGMJQP-UHFFFAOYSA-N
XLogP2.87
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea
CID 94029203
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-butylurea
CID 27459871
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-propylurea
CID 29024804
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[2-(2-methylphenyl)ethyl]urea
CID 18129431
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea
CID 51083675
1-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 95132957
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 46451961
N-[4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-oxobutyl]-2,2-dimethylpropanamide
CID 55593927
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
CID 91781696
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-morpholin-4-ylethyl)urea
CID 51077475
N-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoylamino]ethyl]acetamide
CID 94183507
N-[2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoylamino]ethyl]acetamide
CID 53499267

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea?
The IUPAC name of 1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea (CID 167922474) is 1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea.
What is the SMILES notation for 1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea?
The canonical SMILES for 1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea is Cc1[nH]ncc1CCCNC(=O)NC(C)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea?
The InChIKey is AKBOLDYPLGMJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-13(15-6-7-17-18(11-15)26-10-4-9-25-17)22-19(24)20-8-3-5-16-12-21-23-14(16)2/h6-7,11-13H,3-5,8-10H2,1-2H3,(H,21,23)(H2,20,22,24).
What are the key properties of 1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea?
1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea has a molecular weight of 358.44 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea is sourced from PubChem (CID 167922474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).