(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-(3-methylphenyl)propanamide

C24H33N3O3 — CID 8719695

IUPAC(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-(3-methylphenyl)propanamide
SMILESCOc1cc(C)c(CN2CCN([C@@H](C)C(=O)Nc3cccc(C)c3)CC2)cc1OC
InChIInChI=1S/C24H33N3O3/c1-17-7-6-8-21(13-17)25-24(28)19(3)27-11-9-26(10-12-27)16-20-15-23(30-5)22(29-4)14-18(20)2/h6-8,13-15,19H,9-12,16H2,1-5H3,(H,25,28)/t19-/m0/s1
InChIKeyKHGHHUYGQZPCQE-IBGZPJMESA-N
MW411.55 g/mol
LogP3.47
Rot. Bonds7

About (2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-(3-methylphenyl)propanamide

(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-(3-methylphenyl)propanamide (PubChem CID 8719695) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is (2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-(3-methylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-(3-methylphenyl)propanamide
PubChem CID8719695
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Name(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-(3-methylphenyl)propanamide
SMILESCOc1cc(C)c(CN2CCN([C@@H](C)C(=O)Nc3cccc(C)c3)CC2)cc1OC
InChIInChI=1S/C24H33N3O3/c1-17-7-6-8-21(13-17)25-24(28)19(3)27-11-9-26(10-12-27)16-20-15-23(30-5)22(29-4)14-18(20)2/h6-8,13-15,19H,9-12,16H2,1-5H3,(H,25,28)/t19-/m0/s1
InChIKeyKHGHHUYGQZPCQE-IBGZPJMESA-N
XLogP3.47
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-phenylpropanamide
CID 30620929
(2R)-N-(3-methylphenyl)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanamide
CID 9127732
2-(4-benzylpiperazin-1-yl)-N-(3-methylphenyl)propanamide
CID 42858680
2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-methylphenyl)propanamide
CID 55506004
(2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-phenylpropanamide
CID 30622733
(2S)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-N-(2-methoxyphenyl)propanamide
CID 8997506
(2S)-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-(3-methoxyphenyl)propanamide
CID 9268335
N-(3,4-dimethoxyphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]propanamide
CID 51281768
N-(3-acetylphenyl)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 8719414
2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-phenylacetamide
CID 8719420
(2S)-N-ethyl-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 8997732
(2S)-N-cyclopentyl-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 8997511

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-(3-methylphenyl)propanamide?
The IUPAC name of (2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-(3-methylphenyl)propanamide (CID 8719695) is (2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-(3-methylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-(3-methylphenyl)propanamide?
The canonical SMILES for (2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-(3-methylphenyl)propanamide is COc1cc(C)c(CN2CCN([C@@H](C)C(=O)Nc3cccc(C)c3)CC2)cc1OC.
What is the InChIKey of (2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-(3-methylphenyl)propanamide?
The InChIKey is KHGHHUYGQZPCQE-IBGZPJMESA-N. The full InChI is InChI=1S/C24H33N3O3/c1-17-7-6-8-21(13-17)25-24(28)19(3)27-11-9-26(10-12-27)16-20-15-23(30-5)22(29-4)14-18(20)2/h6-8,13-15,19H,9-12,16H2,1-5H3,(H,25,28)/t19-/m0/s1.
What are the key properties of (2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-(3-methylphenyl)propanamide?
(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-(3-methylphenyl)propanamide has a molecular weight of 411.55 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-(3-methylphenyl)propanamide is sourced from PubChem (CID 8719695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).