N-[1-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]dibenzofuran-2-carboxamide

C27H27Cl2N3O2 — CID 19707702

IUPACN-[1-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]dibenzofuran-2-carboxamide
SMILESCCCC(NC(=O)c1ccc2oc3ccccc3c2c1)N1CCN(c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C27H27Cl2N3O2/c1-2-6-25(32-15-13-31(14-16-32)22-9-5-8-21(28)26(22)29)30-27(33)18-11-12-24-20(17-18)19-7-3-4-10-23(19)34-24/h3-5,7-12,17,25H,2,6,13-16H2,1H3,(H,30,33)
InChIKeyDIXCXNFBGUUARQ-UHFFFAOYSA-N
MW496.44 g/mol
LogP6.57
Rot. Bonds6

About N-[1-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]dibenzofuran-2-carboxamide

N-[1-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]dibenzofuran-2-carboxamide (PubChem CID 19707702) has the molecular formula C27H27Cl2N3O2 and a molecular weight of 496.44 g/mol. Its IUPAC name is N-[1-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]dibenzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]dibenzofuran-2-carboxamide
PubChem CID19707702
Molecular FormulaC27H27Cl2N3O2
Molecular Weight496.44 g/mol
Exact Mass495.15
IUPAC NameN-[1-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]dibenzofuran-2-carboxamide
SMILESCCCC(NC(=O)c1ccc2oc3ccccc3c2c1)N1CCN(c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C27H27Cl2N3O2/c1-2-6-25(32-15-13-31(14-16-32)22-9-5-8-21(28)26(22)29)30-27(33)18-11-12-24-20(17-18)19-7-3-4-10-23(19)34-24/h3-5,7-12,17,25H,2,6,13-16H2,1H3,(H,30,33)
InChIKeyDIXCXNFBGUUARQ-UHFFFAOYSA-N
XLogP6.57
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.44
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]dibenzofuran-2-carboxamide?
The IUPAC name of N-[1-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]dibenzofuran-2-carboxamide (CID 19707702) is N-[1-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]dibenzofuran-2-carboxamide.
What is the SMILES notation for N-[1-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]dibenzofuran-2-carboxamide?
The canonical SMILES for N-[1-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]dibenzofuran-2-carboxamide is CCCC(NC(=O)c1ccc2oc3ccccc3c2c1)N1CCN(c2cccc(Cl)c2Cl)CC1.
What is the InChIKey of N-[1-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]dibenzofuran-2-carboxamide?
The InChIKey is DIXCXNFBGUUARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N3O2/c1-2-6-25(32-15-13-31(14-16-32)22-9-5-8-21(28)26(22)29)30-27(33)18-11-12-24-20(17-18)19-7-3-4-10-23(19)34-24/h3-5,7-12,17,25H,2,6,13-16H2,1H3,(H,30,33).
What are the key properties of N-[1-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]dibenzofuran-2-carboxamide?
N-[1-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]dibenzofuran-2-carboxamide has a molecular weight of 496.44 g/mol, XLogP of 6.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]dibenzofuran-2-carboxamide is sourced from PubChem (CID 19707702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).