ethyl 2-[[(R)-[5-bromo-2-[(2-morpholin-4-ylacetyl)amino]phenyl]-phenylmethyl]amino]acetate

C23H28BrN3O4 — CID 1116695

IUPACethyl 2-[[(R)-[5-bromo-2-[(2-morpholin-4-ylacetyl)amino]phenyl]-phenylmethyl]amino]acetate
SMILESCCOC(=O)CN[C@H](c1ccccc1)c1cc(Br)ccc1NC(=O)CN1CCOCC1
InChIInChI=1S/C23H28BrN3O4/c1-2-31-22(29)15-25-23(17-6-4-3-5-7-17)19-14-18(24)8-9-20(19)26-21(28)16-27-10-12-30-13-11-27/h3-9,14,23,25H,2,10-13,15-16H2,1H3,(H,26,28)/t23-/m1/s1
InChIKeyIPETWNDIHDJZJC-HSZRJFAPSA-N
MW490.40 g/mol
LogP2.96
Rot. Bonds9

About ethyl 2-[[(R)-[5-bromo-2-[(2-morpholin-4-ylacetyl)amino]phenyl]-phenylmethyl]amino]acetate

ethyl 2-[[(R)-[5-bromo-2-[(2-morpholin-4-ylacetyl)amino]phenyl]-phenylmethyl]amino]acetate (PubChem CID 1116695) has the molecular formula C23H28BrN3O4 and a molecular weight of 490.40 g/mol. Its IUPAC name is ethyl 2-[[(R)-[5-bromo-2-[(2-morpholin-4-ylacetyl)amino]phenyl]-phenylmethyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(R)-[5-bromo-2-[(2-morpholin-4-ylacetyl)amino]phenyl]-phenylmethyl]amino]acetate
PubChem CID1116695
Molecular FormulaC23H28BrN3O4
Molecular Weight490.40 g/mol
Exact Mass489.13
IUPAC Nameethyl 2-[[(R)-[5-bromo-2-[(2-morpholin-4-ylacetyl)amino]phenyl]-phenylmethyl]amino]acetate
SMILESCCOC(=O)CN[C@H](c1ccccc1)c1cc(Br)ccc1NC(=O)CN1CCOCC1
InChIInChI=1S/C23H28BrN3O4/c1-2-31-22(29)15-25-23(17-6-4-3-5-7-17)19-14-18(24)8-9-20(19)26-21(28)16-27-10-12-30-13-11-27/h3-9,14,23,25H,2,10-13,15-16H2,1H3,(H,26,28)/t23-/m1/s1
InChIKeyIPETWNDIHDJZJC-HSZRJFAPSA-N
XLogP2.96
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.40
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[(R)-[5-bromo-2-[(2-morpholin-4-ylacetyl)amino]phenyl]-phenylmethyl]amino]acetate with MolForge

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Related Compounds

N-[4-bromo-2-[[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]-3-morpholin-4-ylpropanamide
CID 2870331
methyl 2-[[[5-bromo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]-phenylmethyl]amino]acetate
CID 3108128
methyl 2-[[(S)-(2-acetamido-5-bromophenyl)-phenylmethyl]amino]acetate
CID 1373152
methyl 2-[[(S)-[5-bromo-2-[(2-bromobenzoyl)amino]phenyl]-phenylmethyl]amino]acetate
CID 1354246
N-(4-bromo-2-methylphenyl)-2-(4-phenylpiperazin-1-yl)acetamide
CID 5007859
methyl 2-[[[5-bromo-2-[2-(phenylmethoxycarbonylamino)butanoylamino]phenyl]-phenylmethyl]amino]acetate
CID 5023875
N-(2-methylphenyl)-2-morpholin-4-ylacetamide
CID 744983
ethyl 3-[(2-morpholin-4-ylacetyl)amino]-5-phenylthiophene-2-carboxylate
CID 2654063
N-[4-bromo-2-[(S)-[(2-hydrazinyl-2-oxoethyl)amino]-phenylmethyl]phenyl]-4-methoxybenzamide
CID 1162899
N-(4-bromo-2-nitrophenyl)-2-morpholin-4-ylacetamide
CID 2960367
N-(2-methylphenyl)-2-morpholin-4-ylacetamide;oxalic acid
CID 175654128
2-(4-benzhydrylpiperazin-1-yl)-N-(4-bromo-2-fluorophenyl)acetamide
CID 4235260

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(R)-[5-bromo-2-[(2-morpholin-4-ylacetyl)amino]phenyl]-phenylmethyl]amino]acetate?
The IUPAC name of ethyl 2-[[(R)-[5-bromo-2-[(2-morpholin-4-ylacetyl)amino]phenyl]-phenylmethyl]amino]acetate (CID 1116695) is ethyl 2-[[(R)-[5-bromo-2-[(2-morpholin-4-ylacetyl)amino]phenyl]-phenylmethyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(R)-[5-bromo-2-[(2-morpholin-4-ylacetyl)amino]phenyl]-phenylmethyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(R)-[5-bromo-2-[(2-morpholin-4-ylacetyl)amino]phenyl]-phenylmethyl]amino]acetate is CCOC(=O)CN[C@H](c1ccccc1)c1cc(Br)ccc1NC(=O)CN1CCOCC1.
What is the InChIKey of ethyl 2-[[(R)-[5-bromo-2-[(2-morpholin-4-ylacetyl)amino]phenyl]-phenylmethyl]amino]acetate?
The InChIKey is IPETWNDIHDJZJC-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H28BrN3O4/c1-2-31-22(29)15-25-23(17-6-4-3-5-7-17)19-14-18(24)8-9-20(19)26-21(28)16-27-10-12-30-13-11-27/h3-9,14,23,25H,2,10-13,15-16H2,1H3,(H,26,28)/t23-/m1/s1.
What are the key properties of ethyl 2-[[(R)-[5-bromo-2-[(2-morpholin-4-ylacetyl)amino]phenyl]-phenylmethyl]amino]acetate?
ethyl 2-[[(R)-[5-bromo-2-[(2-morpholin-4-ylacetyl)amino]phenyl]-phenylmethyl]amino]acetate has a molecular weight of 490.40 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(R)-[5-bromo-2-[(2-morpholin-4-ylacetyl)amino]phenyl]-phenylmethyl]amino]acetate is sourced from PubChem (CID 1116695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).