2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]ethyl 4-(2,4-dimethylphenyl)piperazine-1-carboxylate

C28H36N4O3 — CID 6736704

IUPAC2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]ethyl 4-(2,4-dimethylphenyl)piperazine-1-carboxylate
SMILESCc1ccc(N2CCN(C(=O)OCCN3CCN(Cc4cc5ccccc5o4)CC3)CC2)c(C)c1
InChIInChI=1S/C28H36N4O3/c1-22-7-8-26(23(2)19-22)31-13-15-32(16-14-31)28(33)34-18-17-29-9-11-30(12-10-29)21-25-20-24-5-3-4-6-27(24)35-25/h3-8,19-20H,9-18,21H2,1-2H3
InChIKeyBZOFUIHUAPOTSN-UHFFFAOYSA-N
MW476.62 g/mol
LogP4.13
Rot. Bonds6

About 2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]ethyl 4-(2,4-dimethylphenyl)piperazine-1-carboxylate

2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]ethyl 4-(2,4-dimethylphenyl)piperazine-1-carboxylate (PubChem CID 6736704) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is 2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]ethyl 4-(2,4-dimethylphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]ethyl 4-(2,4-dimethylphenyl)piperazine-1-carboxylate
PubChem CID6736704
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
IUPAC Name2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]ethyl 4-(2,4-dimethylphenyl)piperazine-1-carboxylate
SMILESCc1ccc(N2CCN(C(=O)OCCN3CCN(Cc4cc5ccccc5o4)CC3)CC2)c(C)c1
InChIInChI=1S/C28H36N4O3/c1-22-7-8-26(23(2)19-22)31-13-15-32(16-14-31)28(33)34-18-17-29-9-11-30(12-10-29)21-25-20-24-5-3-4-6-27(24)35-25/h3-8,19-20H,9-18,21H2,1-2H3
InChIKeyBZOFUIHUAPOTSN-UHFFFAOYSA-N
XLogP4.13
TPSA52.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]ethyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 6737178
ethyl 4-[(2S)-6-(1-benzofuran-2-ylmethyl)-6-azaspiro[2.5]octane-2-carbonyl]piperazine-1-carboxylate
CID 42275119
1-[4-[[5-(4-methylphenyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]ethanone
CID 24736094
ethyl 1-(1-benzofuran-2-ylmethyl)piperidine-4-carboxylate
CID 3266236
ethyl 4-(1-benzofuran-2-carbonyl)piperazine-1-carboxylate
CID 6457707
2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]ethyl N-[(4-hydroxy-3-methoxybenzoyl)amino]carbamate
CID 6733224
2-amino-1-[4-(2,4-dimethylphenyl)piperazin-1-yl]ethanone
CID 4741095
1-(2-chloroethyl)-4-(2,4-dimethylphenyl)piperazine
CID 4741820
1-(2,4-dimethylphenyl)-3-(4-naphthalen-1-ylpiperazin-1-yl)propan-1-one
CID 10667020
4-[[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]methyl]phenol
CID 46914619
4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylaniline
CID 66617388
ethyl 4-(2-cyano-4-methylphenyl)piperazine-1-carboxylate
CID 107928001

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]ethyl 4-(2,4-dimethylphenyl)piperazine-1-carboxylate?
The IUPAC name of 2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]ethyl 4-(2,4-dimethylphenyl)piperazine-1-carboxylate (CID 6736704) is 2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]ethyl 4-(2,4-dimethylphenyl)piperazine-1-carboxylate.
What is the SMILES notation for 2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]ethyl 4-(2,4-dimethylphenyl)piperazine-1-carboxylate?
The canonical SMILES for 2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]ethyl 4-(2,4-dimethylphenyl)piperazine-1-carboxylate is Cc1ccc(N2CCN(C(=O)OCCN3CCN(Cc4cc5ccccc5o4)CC3)CC2)c(C)c1.
What is the InChIKey of 2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]ethyl 4-(2,4-dimethylphenyl)piperazine-1-carboxylate?
The InChIKey is BZOFUIHUAPOTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3/c1-22-7-8-26(23(2)19-22)31-13-15-32(16-14-31)28(33)34-18-17-29-9-11-30(12-10-29)21-25-20-24-5-3-4-6-27(24)35-25/h3-8,19-20H,9-18,21H2,1-2H3.
What are the key properties of 2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]ethyl 4-(2,4-dimethylphenyl)piperazine-1-carboxylate?
2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]ethyl 4-(2,4-dimethylphenyl)piperazine-1-carboxylate has a molecular weight of 476.62 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzofuran-2-ylmethyl)piperazin-1-yl]ethyl 4-(2,4-dimethylphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 6736704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).