[1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]indol-2-yl]urea

C25H31N5O3 — CID 69252666

IUPAC[1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]indol-2-yl]urea
SMILESNC(=O)Nc1cc2ccccc2n1CCCCN1CCN(c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C25H31N5O3/c26-25(31)27-24-17-19-5-1-2-6-21(19)30(24)10-4-3-9-28-11-13-29(14-12-28)20-7-8-22-23(18-20)33-16-15-32-22/h1-2,5-8,17-18H,3-4,9-16H2,(H3,26,27,31)
InChIKeyXFVDHFWKEBLDNH-UHFFFAOYSA-N
MW449.56 g/mol
LogP3.51
Rot. Bonds7

About [1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]indol-2-yl]urea

[1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]indol-2-yl]urea (PubChem CID 69252666) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is [1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]indol-2-yl]urea.

Molecular Properties

Compound Name[1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]indol-2-yl]urea
PubChem CID69252666
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name[1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]indol-2-yl]urea
SMILESNC(=O)Nc1cc2ccccc2n1CCCCN1CCN(c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C25H31N5O3/c26-25(31)27-24-17-19-5-1-2-6-21(19)30(24)10-4-3-9-28-11-13-29(14-12-28)20-7-8-22-23(18-20)33-16-15-32-22/h1-2,5-8,17-18H,3-4,9-16H2,(H3,26,27,31)
InChIKeyXFVDHFWKEBLDNH-UHFFFAOYSA-N
XLogP3.51
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[1-[4-[4-(2-benzyl-1,3-dioxol-4-yl)piperazin-1-yl]butyl]indol-2-yl]urea
CID 69253429
[6-cyano-1-[4-[4-(3,4-dihydro-2H-chromen-8-yl)piperazin-1-yl]butyl]indol-2-yl]urea
CID 69253228
2-amino-3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propylamino]naphthalene-1,4-dione
CID 130182380
[3-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]-1-benzofuran-2-yl]urea
CID 69252998
3-(4-naphthalen-1-ylpiperazin-1-yl)propyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate
CID 19794342
3-[4-(4-chlorophenyl)piperazin-1-yl]propyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate
CID 19794364
1-(1-benzothiophen-3-yl)-1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-diazepan-1-yl]butyl]urea
CID 69252388
2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperazin-1-yl]ethanamine
CID 98021183
N-[3-(4-phenylpiperazin-1-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42389145
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]oxamide
CID 42390316
1-[(2-chlorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine;oxalic acid
CID 18399627
1-(1-benzothiophen-2-yl)-1-[4-[4-(2,3-dihydro-1-benzofuran-5-yl)piperazin-1-yl]butyl]urea
CID 11496124

Frequently Asked Questions

What is the IUPAC name of [1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]indol-2-yl]urea?
The IUPAC name of [1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]indol-2-yl]urea (CID 69252666) is [1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]indol-2-yl]urea.
What is the SMILES notation for [1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]indol-2-yl]urea?
The canonical SMILES for [1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]indol-2-yl]urea is NC(=O)Nc1cc2ccccc2n1CCCCN1CCN(c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of [1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]indol-2-yl]urea?
The InChIKey is XFVDHFWKEBLDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c26-25(31)27-24-17-19-5-1-2-6-21(19)30(24)10-4-3-9-28-11-13-29(14-12-28)20-7-8-22-23(18-20)33-16-15-32-22/h1-2,5-8,17-18H,3-4,9-16H2,(H3,26,27,31).
What are the key properties of [1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]indol-2-yl]urea?
[1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]indol-2-yl]urea has a molecular weight of 449.56 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]indol-2-yl]urea is sourced from PubChem (CID 69252666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).