N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carboxamide

C24H31N3O6 — CID 38165020

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carboxamide
SMILESCOc1ccc(CN2CCN(C(=O)NC[C@H]3COc4ccccc4O3)CC2)c(OC)c1OC
InChIInChI=1S/C24H31N3O6/c1-29-21-9-8-17(22(30-2)23(21)31-3)15-26-10-12-27(13-11-26)24(28)25-14-18-16-32-19-6-4-5-7-20(19)33-18/h4-9,18H,10-16H2,1-3H3,(H,25,28)/t18-/m0/s1
InChIKeyIPIUKDYJARDFAS-SFHVURJKSA-N
MW457.53 g/mol
LogP2.38
Rot. Bonds7

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carboxamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carboxamide (PubChem CID 38165020) has the molecular formula C24H31N3O6 and a molecular weight of 457.53 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carboxamide
PubChem CID38165020
Molecular FormulaC24H31N3O6
Molecular Weight457.53 g/mol
Exact Mass457.22
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carboxamide
SMILESCOc1ccc(CN2CCN(C(=O)NC[C@H]3COc4ccccc4O3)CC2)c(OC)c1OC
InChIInChI=1S/C24H31N3O6/c1-29-21-9-8-17(22(30-2)23(21)31-3)15-26-10-12-27(13-11-26)24(28)25-14-18-16-32-19-6-4-5-7-20(19)33-18/h4-9,18H,10-16H2,1-3H3,(H,25,28)/t18-/m0/s1
InChIKeyIPIUKDYJARDFAS-SFHVURJKSA-N
XLogP2.38
TPSA81.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3,4-trimethoxybenzamide
CID 3143895
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-1-carboxamide
CID 46445443
N-(4-methoxyphenyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carboxamide
CID 24745617
phenyl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1148101
1-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-N-methylpiperidine-1,4-dicarboxamide
CID 71900515
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 42924620
N-(3-chlorophenyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carboxamide
CID 17468033
(E)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 8004691
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzamide
CID 845157
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-methoxyphenyl)urea
CID 51168449
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide
CID 55457799
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 18171281

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carboxamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carboxamide (CID 38165020) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carboxamide is COc1ccc(CN2CCN(C(=O)NC[C@H]3COc4ccccc4O3)CC2)c(OC)c1OC.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carboxamide?
The InChIKey is IPIUKDYJARDFAS-SFHVURJKSA-N. The full InChI is InChI=1S/C24H31N3O6/c1-29-21-9-8-17(22(30-2)23(21)31-3)15-26-10-12-27(13-11-26)24(28)25-14-18-16-32-19-6-4-5-7-20(19)33-18/h4-9,18H,10-16H2,1-3H3,(H,25,28)/t18-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carboxamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carboxamide has a molecular weight of 457.53 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 38165020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).