1-[3-(1H-benzimidazol-2-yl)propyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea

C20H22N4O3 — CID 24612836

IUPAC1-[3-(1H-benzimidazol-2-yl)propyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea
SMILESO=C(NCCCc1nc2ccccc2[nH]1)NCC1COc2ccccc2O1
InChIInChI=1S/C20H22N4O3/c25-20(22-12-14-13-26-17-8-3-4-9-18(17)27-14)21-11-5-10-19-23-15-6-1-2-7-16(15)24-19/h1-4,6-9,14H,5,10-13H2,(H,23,24)(H2,21,22,25)
InChIKeyKWYFDLKLKITOTC-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.63
Rot. Bonds6

About 1-[3-(1H-benzimidazol-2-yl)propyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea

1-[3-(1H-benzimidazol-2-yl)propyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea (PubChem CID 24612836) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 1-[3-(1H-benzimidazol-2-yl)propyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[3-(1H-benzimidazol-2-yl)propyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea
PubChem CID24612836
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name1-[3-(1H-benzimidazol-2-yl)propyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea
SMILESO=C(NCCCc1nc2ccccc2[nH]1)NCC1COc2ccccc2O1
InChIInChI=1S/C20H22N4O3/c25-20(22-12-14-13-26-17-8-3-4-9-18(17)27-14)21-11-5-10-19-23-15-6-1-2-7-16(15)24-19/h1-4,6-9,14H,5,10-13H2,(H,23,24)(H2,21,22,25)
InChIKeyKWYFDLKLKITOTC-UHFFFAOYSA-N
XLogP2.63
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.63
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

N-[3-(1H-benzimidazol-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 134032826
2-(1H-benzimidazol-2-yl)-N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]acetamide
CID 99928585
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-phenylethyl)urea
CID 51290930
1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(1-methylpiperidin-3-yl)methyl]urea
CID 71973726
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-thiophen-2-ylethyl)urea
CID 51928383
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea
CID 108881829
3-[3-(1H-benzimidazol-2-yl)propyl]-1-methyl-1-[(3S)-oxolan-3-yl]urea
CID 99577755
trans-(1R,2R)-N-[3-(1H-benzimidazol-2-yl)propyl]-2-methylcyclopropane-1-carboxamide
CID 29303561
N-[3-(1H-benzimidazol-2-yl)propyl]-2-methylpropanamide
CID 2140210
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]acetamide
CID 99992998
tert-butyl N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)ethyl]carbamate
CID 108864562
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
CID 47134289

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-benzimidazol-2-yl)propyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea?
The IUPAC name of 1-[3-(1H-benzimidazol-2-yl)propyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea (CID 24612836) is 1-[3-(1H-benzimidazol-2-yl)propyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea.
What is the SMILES notation for 1-[3-(1H-benzimidazol-2-yl)propyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea?
The canonical SMILES for 1-[3-(1H-benzimidazol-2-yl)propyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea is O=C(NCCCc1nc2ccccc2[nH]1)NCC1COc2ccccc2O1.
What is the InChIKey of 1-[3-(1H-benzimidazol-2-yl)propyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea?
The InChIKey is KWYFDLKLKITOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c25-20(22-12-14-13-26-17-8-3-4-9-18(17)27-14)21-11-5-10-19-23-15-6-1-2-7-16(15)24-19/h1-4,6-9,14H,5,10-13H2,(H,23,24)(H2,21,22,25).
What are the key properties of 1-[3-(1H-benzimidazol-2-yl)propyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea?
1-[3-(1H-benzimidazol-2-yl)propyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea has a molecular weight of 366.42 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-benzimidazol-2-yl)propyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea is sourced from PubChem (CID 24612836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).