1-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]urea

C21H23ClN4O3 — CID 112831749

IUPAC1-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]urea
SMILESCC(C)C(NC(=O)NCc1cc(Cl)c2c(c1)OCCO2)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H23ClN4O3/c1-12(2)18(20-24-15-5-3-4-6-16(15)25-20)26-21(27)23-11-13-9-14(22)19-17(10-13)28-7-8-29-19/h3-6,9-10,12,18H,7-8,11H2,1-2H3,(H,24,25)(H2,23,26,27)
InChIKeyKQKIJVCAORFBDH-UHFFFAOYSA-N
MW414.89 g/mol
LogP4.18
Rot. Bonds5

About 1-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]urea

1-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]urea (PubChem CID 112831749) has the molecular formula C21H23ClN4O3 and a molecular weight of 414.89 g/mol. Its IUPAC name is 1-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]urea.

Molecular Properties

Compound Name1-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]urea
PubChem CID112831749
Molecular FormulaC21H23ClN4O3
Molecular Weight414.89 g/mol
Exact Mass414.15
IUPAC Name1-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]urea
SMILESCC(C)C(NC(=O)NCc1cc(Cl)c2c(c1)OCCO2)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H23ClN4O3/c1-12(2)18(20-24-15-5-3-4-6-16(15)25-20)26-21(27)23-11-13-9-14(22)19-17(10-13)28-7-8-29-19/h3-6,9-10,12,18H,7-8,11H2,1-2H3,(H,24,25)(H2,23,26,27)
InChIKeyKQKIJVCAORFBDH-UHFFFAOYSA-N
XLogP4.18
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]urea?
The IUPAC name of 1-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]urea (CID 112831749) is 1-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]urea.
What is the SMILES notation for 1-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]urea?
The canonical SMILES for 1-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]urea is CC(C)C(NC(=O)NCc1cc(Cl)c2c(c1)OCCO2)c1nc2ccccc2[nH]1.
What is the InChIKey of 1-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]urea?
The InChIKey is KQKIJVCAORFBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3/c1-12(2)18(20-24-15-5-3-4-6-16(15)25-20)26-21(27)23-11-13-9-14(22)19-17(10-13)28-7-8-29-19/h3-6,9-10,12,18H,7-8,11H2,1-2H3,(H,24,25)(H2,23,26,27).
What are the key properties of 1-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]urea?
1-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]urea has a molecular weight of 414.89 g/mol, XLogP of 4.18, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]urea is sourced from PubChem (CID 112831749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).