4-[(1R,2S)-2-amino-1,2-diphenylethyl]-N-[(2,4-dimethoxyphenyl)methyl]piperazine-1-carboxamide

C28H34N4O3 — CID 53345800

IUPAC4-[(1R,2S)-2-amino-1,2-diphenylethyl]-N-[(2,4-dimethoxyphenyl)methyl]piperazine-1-carboxamide
SMILESCOc1ccc(CNC(=O)N2CCN([C@H](c3ccccc3)[C@@H](N)c3ccccc3)CC2)c(OC)c1
InChIInChI=1S/C28H34N4O3/c1-34-24-14-13-23(25(19-24)35-2)20-30-28(33)32-17-15-31(16-18-32)27(22-11-7-4-8-12-22)26(29)21-9-5-3-6-10-21/h3-14,19,26-27H,15-18,20,29H2,1-2H3,(H,30,33)/t26-,27+/m0/s1
InChIKeyOCSZGERFQDUNRR-RRPNLBNLSA-N
MW474.61 g/mol
LogP3.97
Rot. Bonds8

About 4-[(1R,2S)-2-amino-1,2-diphenylethyl]-N-[(2,4-dimethoxyphenyl)methyl]piperazine-1-carboxamide

4-[(1R,2S)-2-amino-1,2-diphenylethyl]-N-[(2,4-dimethoxyphenyl)methyl]piperazine-1-carboxamide (PubChem CID 53345800) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is 4-[(1R,2S)-2-amino-1,2-diphenylethyl]-N-[(2,4-dimethoxyphenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(1R,2S)-2-amino-1,2-diphenylethyl]-N-[(2,4-dimethoxyphenyl)methyl]piperazine-1-carboxamide
PubChem CID53345800
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Name4-[(1R,2S)-2-amino-1,2-diphenylethyl]-N-[(2,4-dimethoxyphenyl)methyl]piperazine-1-carboxamide
SMILESCOc1ccc(CNC(=O)N2CCN([C@H](c3ccccc3)[C@@H](N)c3ccccc3)CC2)c(OC)c1
InChIInChI=1S/C28H34N4O3/c1-34-24-14-13-23(25(19-24)35-2)20-30-28(33)32-17-15-31(16-18-32)27(22-11-7-4-8-12-22)26(29)21-9-5-3-6-10-21/h3-14,19,26-27H,15-18,20,29H2,1-2H3,(H,30,33)/t26-,27+/m0/s1
InChIKeyOCSZGERFQDUNRR-RRPNLBNLSA-N
XLogP3.97
TPSA80.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(1R,2S)-2-amino-1,2-diphenylethyl]-N-[(2,4-dimethoxyphenyl)methyl]piperazine-1-carboxamide with MolForge

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Related Compounds

4-[(1R,2S)-2-amino-1,2-diphenylethyl]-N-prop-2-enylpiperazine-1-carboxamide
CID 53346018
(3R)-N-[(2,4-dimethoxyphenyl)methyl]-3-methylpiperidine-1-carboxamide
CID 95663808
(1S,5R)-N-[(2,4-dimethoxyphenyl)methyl]-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxamide
CID 119071131
2-amino-N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-2-phenylacetamide;hydrochloride
CID 119334420
N-[(2,4-dimethoxyphenyl)methyl]-1-phenylethanamine;oxalic acid
CID 17052931
1-[(2,4-dimethoxyphenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122341
3-amino-N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-3-phenylpropanamide
CID 119952019
(2,4-dimethoxyphenyl)methylurea
CID 53362457
4-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-N-phenylpiperidine-1-carboxamide
CID 52998803
N-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxamide
CID 38150329
1-[(2,4-dimethoxyphenyl)methyl]-3-phenylurea
CID 110774912
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111878230

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-2-amino-1,2-diphenylethyl]-N-[(2,4-dimethoxyphenyl)methyl]piperazine-1-carboxamide?
The IUPAC name of 4-[(1R,2S)-2-amino-1,2-diphenylethyl]-N-[(2,4-dimethoxyphenyl)methyl]piperazine-1-carboxamide (CID 53345800) is 4-[(1R,2S)-2-amino-1,2-diphenylethyl]-N-[(2,4-dimethoxyphenyl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[(1R,2S)-2-amino-1,2-diphenylethyl]-N-[(2,4-dimethoxyphenyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[(1R,2S)-2-amino-1,2-diphenylethyl]-N-[(2,4-dimethoxyphenyl)methyl]piperazine-1-carboxamide is COc1ccc(CNC(=O)N2CCN([C@H](c3ccccc3)[C@@H](N)c3ccccc3)CC2)c(OC)c1.
What is the InChIKey of 4-[(1R,2S)-2-amino-1,2-diphenylethyl]-N-[(2,4-dimethoxyphenyl)methyl]piperazine-1-carboxamide?
The InChIKey is OCSZGERFQDUNRR-RRPNLBNLSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-34-24-14-13-23(25(19-24)35-2)20-30-28(33)32-17-15-31(16-18-32)27(22-11-7-4-8-12-22)26(29)21-9-5-3-6-10-21/h3-14,19,26-27H,15-18,20,29H2,1-2H3,(H,30,33)/t26-,27+/m0/s1.
What are the key properties of 4-[(1R,2S)-2-amino-1,2-diphenylethyl]-N-[(2,4-dimethoxyphenyl)methyl]piperazine-1-carboxamide?
4-[(1R,2S)-2-amino-1,2-diphenylethyl]-N-[(2,4-dimethoxyphenyl)methyl]piperazine-1-carboxamide has a molecular weight of 474.61 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S)-2-amino-1,2-diphenylethyl]-N-[(2,4-dimethoxyphenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 53345800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).