N-[2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide

C25H30ClN3O2 — CID 17012280

IUPACN-[2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide
SMILESCc1cc(C)c2c(C)c(C(=O)NCC(c3ccc(Cl)cc3)N3CCN(C)CC3)oc2c1
InChIInChI=1S/C25H30ClN3O2/c1-16-13-17(2)23-18(3)24(31-22(23)14-16)25(30)27-15-21(19-5-7-20(26)8-6-19)29-11-9-28(4)10-12-29/h5-8,13-14,21H,9-12,15H2,1-4H3,(H,27,30)
InChIKeyMKHYGSQYFJXRBS-UHFFFAOYSA-N
MW439.99 g/mol
LogP4.73
Rot. Bonds5

About N-[2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide

N-[2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide (PubChem CID 17012280) has the molecular formula C25H30ClN3O2 and a molecular weight of 439.99 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide
PubChem CID17012280
Molecular FormulaC25H30ClN3O2
Molecular Weight439.99 g/mol
Exact Mass439.20
IUPAC NameN-[2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide
SMILESCc1cc(C)c2c(C)c(C(=O)NCC(c3ccc(Cl)cc3)N3CCN(C)CC3)oc2c1
InChIInChI=1S/C25H30ClN3O2/c1-16-13-17(2)23-18(3)24(31-22(23)14-16)25(30)27-15-21(19-5-7-20(26)8-6-19)29-11-9-28(4)10-12-29/h5-8,13-14,21H,9-12,15H2,1-4H3,(H,27,30)
InChIKeyMKHYGSQYFJXRBS-UHFFFAOYSA-N
XLogP4.73
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.99
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4,6-trimethyl-N-[(2R)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-benzofuran-2-carboxamide
CID 35573005
3,4,6-trimethyl-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-benzofuran-2-carboxamide
CID 43843593
N-[(2R)-2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide
CID 35573121
N-[(2S)-2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide
CID 35573124
3,4,6-trimethyl-N-[(2S)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]-1-benzofuran-2-carboxamide
CID 35345195
3,4,6-trimethyl-N-[(2R)-2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]-1-benzofuran-2-carboxamide
CID 35577586
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide
CID 43843401
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide;hydrochloride
CID 52985362
5-chloro-3-methyl-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-1-benzofuran-2-carboxamide
CID 35343024
N-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide
CID 35575488
N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 45136478
5-chloro-2-methoxy-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 16810755

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide (CID 17012280) is N-[2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide is Cc1cc(C)c2c(C)c(C(=O)NCC(c3ccc(Cl)cc3)N3CCN(C)CC3)oc2c1.
What is the InChIKey of N-[2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide?
The InChIKey is MKHYGSQYFJXRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O2/c1-16-13-17(2)23-18(3)24(31-22(23)14-16)25(30)27-15-21(19-5-7-20(26)8-6-19)29-11-9-28(4)10-12-29/h5-8,13-14,21H,9-12,15H2,1-4H3,(H,27,30).
What are the key properties of N-[2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide?
N-[2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide has a molecular weight of 439.99 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,4,6-trimethyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 17012280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).