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

C23H31N3O3 — CID 30620929

IUPAC(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-phenylpropanamide
SMILESCOc1cc(C)c(CN2CCN([C@@H](C)C(=O)Nc3ccccc3)CC2)cc1OC
InChIInChI=1S/C23H31N3O3/c1-17-14-21(28-3)22(29-4)15-19(17)16-25-10-12-26(13-11-25)18(2)23(27)24-20-8-6-5-7-9-20/h5-9,14-15,18H,10-13,16H2,1-4H3,(H,24,27)/t18-/m0/s1
InChIKeyKVUGHNHKRXPXRM-SFHVURJKSA-N
MW397.52 g/mol
LogP3.16
Rot. Bonds7

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

(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-phenylpropanamide (PubChem CID 30620929) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is (2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-phenylpropanamide
PubChem CID30620929
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-phenylpropanamide
SMILESCOc1cc(C)c(CN2CCN([C@@H](C)C(=O)Nc3ccccc3)CC2)cc1OC
InChIInChI=1S/C23H31N3O3/c1-17-14-21(28-3)22(29-4)15-19(17)16-25-10-12-26(13-11-25)18(2)23(27)24-20-8-6-5-7-9-20/h5-9,14-15,18H,10-13,16H2,1-4H3,(H,24,27)/t18-/m0/s1
InChIKeyKVUGHNHKRXPXRM-SFHVURJKSA-N
XLogP3.16
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.16
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-(3-methylphenyl)propanamide
CID 8719695
(2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-phenylpropanamide
CID 30622733
2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-phenylacetamide
CID 8719420
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-phenylpropanamide
CID 46802310
(2R)-N-(3-methylphenyl)-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propanamide
CID 9127732
(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-(4-ethoxyphenyl)-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 55432378
2-(4-benzylpiperazin-1-yl)-N-(3-methylphenyl)propanamide
CID 42858680
2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 8773310
(2R)-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methoxyphenyl)propanamide
CID 30642247
N-(3,4-difluorophenyl)-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 55432399

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-phenylpropanamide?
The IUPAC name of (2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-phenylpropanamide (CID 30620929) is (2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-phenylpropanamide.
What is the SMILES notation for (2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-phenylpropanamide?
The canonical SMILES for (2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-phenylpropanamide is COc1cc(C)c(CN2CCN([C@@H](C)C(=O)Nc3ccccc3)CC2)cc1OC.
What is the InChIKey of (2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-phenylpropanamide?
The InChIKey is KVUGHNHKRXPXRM-SFHVURJKSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-17-14-21(28-3)22(29-4)15-19(17)16-25-10-12-26(13-11-25)18(2)23(27)24-20-8-6-5-7-9-20/h5-9,14-15,18H,10-13,16H2,1-4H3,(H,24,27)/t18-/m0/s1.
What are the key properties of (2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-phenylpropanamide?
(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-phenylpropanamide has a molecular weight of 397.52 g/mol, XLogP of 3.16, 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-phenylpropanamide is sourced from PubChem (CID 30620929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).