1-benzhydryl-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea

C26H26N2O3 — CID 60542651

IUPAC1-benzhydryl-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea
SMILESO=C(NC(c1ccccc1)c1ccccc1)NC(c1ccc2c(c1)OCCO2)C1CC1
InChIInChI=1S/C26H26N2O3/c29-26(27-24(18-7-3-1-4-8-18)19-9-5-2-6-10-19)28-25(20-11-12-20)21-13-14-22-23(17-21)31-16-15-30-22/h1-10,13-14,17,20,24-25H,11-12,15-16H2,(H2,27,28,29)
InChIKeyHWKASQCJCGIFOH-UHFFFAOYSA-N
MW414.51 g/mol
LogP5.00
Rot. Bonds6

About 1-benzhydryl-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea

1-benzhydryl-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea (PubChem CID 60542651) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is 1-benzhydryl-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea.

Molecular Properties

Compound Name1-benzhydryl-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea
PubChem CID60542651
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name1-benzhydryl-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea
SMILESO=C(NC(c1ccccc1)c1ccccc1)NC(c1ccc2c(c1)OCCO2)C1CC1
InChIInChI=1S/C26H26N2O3/c29-26(27-24(18-7-3-1-4-8-18)19-9-5-2-6-10-19)28-25(20-11-12-20)21-13-14-22-23(17-21)31-16-15-30-22/h1-10,13-14,17,20,24-25H,11-12,15-16H2,(H2,27,28,29)
InChIKeyHWKASQCJCGIFOH-UHFFFAOYSA-N
XLogP5.00
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(3-fluorophenyl)urea
CID 94652322
(2S)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-methylbutanamide
CID 94798479
2-(2-chlorophenyl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]cyclopropane-1-carboxamide
CID 55921576
1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea
CID 55923819
N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-propan-2-ylbenzamide
CID 55919900
1-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-[2-(2-methoxyphenyl)ethyl]urea
CID 55911955
(4R)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-oxoimidazolidine-4-carboxamide
CID 97079177
4-(benzenesulfonylmethyl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]benzamide
CID 55921711
3-(2-aminophenyl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propanamide;hydrochloride
CID 120609675
4-[[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]carbamoyl]pyridine-2-carboxylic acid
CID 119182242
N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 55921311
N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
CID 55921447

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea?
The IUPAC name of 1-benzhydryl-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea (CID 60542651) is 1-benzhydryl-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea.
What is the SMILES notation for 1-benzhydryl-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea?
The canonical SMILES for 1-benzhydryl-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea is O=C(NC(c1ccccc1)c1ccccc1)NC(c1ccc2c(c1)OCCO2)C1CC1.
What is the InChIKey of 1-benzhydryl-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea?
The InChIKey is HWKASQCJCGIFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3/c29-26(27-24(18-7-3-1-4-8-18)19-9-5-2-6-10-19)28-25(20-11-12-20)21-13-14-22-23(17-21)31-16-15-30-22/h1-10,13-14,17,20,24-25H,11-12,15-16H2,(H2,27,28,29).
What are the key properties of 1-benzhydryl-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea?
1-benzhydryl-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea has a molecular weight of 414.51 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea is sourced from PubChem (CID 60542651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).