[4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-(4-ethylpiperazin-1-yl)methanone

C27H38N4O3 — CID 42484509

IUPAC[4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2ccc(N3CCC(NCc4cccc(OC)c4OC)CC3)cc2)CC1
InChIInChI=1S/C27H38N4O3/c1-4-29-16-18-31(19-17-29)27(32)21-8-10-24(11-9-21)30-14-12-23(13-15-30)28-20-22-6-5-7-25(33-2)26(22)34-3/h5-11,23,28H,4,12-20H2,1-3H3
InChIKeyBWRBBRWGEYCYJH-UHFFFAOYSA-N
MW466.63 g/mol
LogP3.24
Rot. Bonds8

About [4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-(4-ethylpiperazin-1-yl)methanone

[4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 42484509) has the molecular formula C27H38N4O3 and a molecular weight of 466.63 g/mol. Its IUPAC name is [4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-(4-ethylpiperazin-1-yl)methanone
PubChem CID42484509
Molecular FormulaC27H38N4O3
Molecular Weight466.63 g/mol
Exact Mass466.29
IUPAC Name[4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2ccc(N3CCC(NCc4cccc(OC)c4OC)CC3)cc2)CC1
InChIInChI=1S/C27H38N4O3/c1-4-29-16-18-31(19-17-29)27(32)21-8-10-24(11-9-21)30-14-12-23(13-15-30)28-20-22-6-5-7-25(33-2)26(22)34-3/h5-11,23,28H,4,12-20H2,1-3H3
InChIKeyBWRBBRWGEYCYJH-UHFFFAOYSA-N
XLogP3.24
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-(4-ethylpiperazin-1-yl)methanone with MolForge

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Related Compounds

[4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 42436719
4-[4-[(2-methoxyphenyl)methylamino]piperidin-1-yl]benzoic acid
CID 166226852
N-[4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-2,4-dimethylbenzamide
CID 26331342
(4-ethylpiperazin-1-yl)-[4-[4-[(1-methylpyrazol-4-yl)methylamino]piperidin-1-yl]phenyl]methanone
CID 42278318
N-[(2,3-dimethoxyphenyl)methyl]-1-propylpiperidin-4-amine
CID 28718160
[4-[4-[(2,6-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 42166659
N-[(2,3-dimethoxyphenyl)methyl]cyclopropanamine;hydrochloride
CID 17295654
[4-[4-[2-(cyclohexen-1-yl)ethylamino]piperidin-1-yl]phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 26276510
N-[(2,3-dimethoxyphenyl)methyl]thian-4-amine
CID 115584763
N-[(2,3-dimethoxyphenyl)methyl]cyclopentanamine;hydrobromide
CID 75531449
[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 828762
N-[(2,3-dimethoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)piperidin-4-amine
CID 47052476

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of [4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-(4-ethylpiperazin-1-yl)methanone (CID 42484509) is [4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)c2ccc(N3CCC(NCc4cccc(OC)c4OC)CC3)cc2)CC1.
What is the InChIKey of [4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is BWRBBRWGEYCYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O3/c1-4-29-16-18-31(19-17-29)27(32)21-8-10-24(11-9-21)30-14-12-23(13-15-30)28-20-22-6-5-7-25(33-2)26(22)34-3/h5-11,23,28H,4,12-20H2,1-3H3.
What are the key properties of [4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-(4-ethylpiperazin-1-yl)methanone?
[4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 466.63 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 42484509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).