(2S)-2-[(3,4-dimethoxyphenyl)methylamino]-N-(4-piperidin-1-ylphenyl)propanamide

C23H31N3O3 — CID 41236259

IUPAC(2S)-2-[(3,4-dimethoxyphenyl)methylamino]-N-(4-piperidin-1-ylphenyl)propanamide
SMILESCOc1ccc(CN[C@@H](C)C(=O)Nc2ccc(N3CCCCC3)cc2)cc1OC
InChIInChI=1S/C23H31N3O3/c1-17(24-16-18-7-12-21(28-2)22(15-18)29-3)23(27)25-19-8-10-20(11-9-19)26-13-5-4-6-14-26/h7-12,15,17,24H,4-6,13-14,16H2,1-3H3,(H,25,27)/t17-/m0/s1
InChIKeyWZINCBKDQLPAQY-KRWDZBQOSA-N
MW397.52 g/mol
LogP3.81
Rot. Bonds8

About (2S)-2-[(3,4-dimethoxyphenyl)methylamino]-N-(4-piperidin-1-ylphenyl)propanamide

(2S)-2-[(3,4-dimethoxyphenyl)methylamino]-N-(4-piperidin-1-ylphenyl)propanamide (PubChem CID 41236259) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is (2S)-2-[(3,4-dimethoxyphenyl)methylamino]-N-(4-piperidin-1-ylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(3,4-dimethoxyphenyl)methylamino]-N-(4-piperidin-1-ylphenyl)propanamide
PubChem CID41236259
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name(2S)-2-[(3,4-dimethoxyphenyl)methylamino]-N-(4-piperidin-1-ylphenyl)propanamide
SMILESCOc1ccc(CN[C@@H](C)C(=O)Nc2ccc(N3CCCCC3)cc2)cc1OC
InChIInChI=1S/C23H31N3O3/c1-17(24-16-18-7-12-21(28-2)22(15-18)29-3)23(27)25-19-8-10-20(11-9-19)26-13-5-4-6-14-26/h7-12,15,17,24H,4-6,13-14,16H2,1-3H3,(H,25,27)/t17-/m0/s1
InChIKeyWZINCBKDQLPAQY-KRWDZBQOSA-N
XLogP3.81
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethoxyphenyl)-3-methyl-N-(4-pyrrolidin-1-ylphenyl)butanamide
CID 110301018
2-[(3,4-dimethoxyphenyl)methylamino]-N-methylpropanamide
CID 43400841
methyl 2-[(4-pyrrolidin-1-ylphenyl)methylamino]propanoate
CID 60781924
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)acetamide
CID 109003193
(2R)-2-(2-methoxyphenoxy)-N-(4-piperidin-1-ylphenyl)propanamide
CID 7550758
2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-N-(4-piperidin-1-ylphenyl)acetamide
CID 8584049
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 110369690
2-(3,4-dimethoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 109009591
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[(4-piperidin-1-ylphenyl)methyl]propanamide
CID 30393573
2-(2,5-dimethoxyphenyl)-N-(4-piperidin-1-ylphenyl)acetamide
CID 78804056
4-(2-amino-2-oxoethoxy)-3-methoxy-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 17481283
(2S)-2-(3,5-dimethoxyphenoxy)-N-(4-piperidin-1-ylphenyl)propanamide
CID 7550636

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,4-dimethoxyphenyl)methylamino]-N-(4-piperidin-1-ylphenyl)propanamide?
The IUPAC name of (2S)-2-[(3,4-dimethoxyphenyl)methylamino]-N-(4-piperidin-1-ylphenyl)propanamide (CID 41236259) is (2S)-2-[(3,4-dimethoxyphenyl)methylamino]-N-(4-piperidin-1-ylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[(3,4-dimethoxyphenyl)methylamino]-N-(4-piperidin-1-ylphenyl)propanamide?
The canonical SMILES for (2S)-2-[(3,4-dimethoxyphenyl)methylamino]-N-(4-piperidin-1-ylphenyl)propanamide is COc1ccc(CN[C@@H](C)C(=O)Nc2ccc(N3CCCCC3)cc2)cc1OC.
What is the InChIKey of (2S)-2-[(3,4-dimethoxyphenyl)methylamino]-N-(4-piperidin-1-ylphenyl)propanamide?
The InChIKey is WZINCBKDQLPAQY-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-17(24-16-18-7-12-21(28-2)22(15-18)29-3)23(27)25-19-8-10-20(11-9-19)26-13-5-4-6-14-26/h7-12,15,17,24H,4-6,13-14,16H2,1-3H3,(H,25,27)/t17-/m0/s1.
What are the key properties of (2S)-2-[(3,4-dimethoxyphenyl)methylamino]-N-(4-piperidin-1-ylphenyl)propanamide?
(2S)-2-[(3,4-dimethoxyphenyl)methylamino]-N-(4-piperidin-1-ylphenyl)propanamide has a molecular weight of 397.52 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,4-dimethoxyphenyl)methylamino]-N-(4-piperidin-1-ylphenyl)propanamide is sourced from PubChem (CID 41236259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).