4-[[(2S)-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]propanoyl]amino]benzamide

C21H25F2N3O4 — CID 51939505

IUPAC4-[[(2S)-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]propanoyl]amino]benzamide
SMILESCCOc1cc(CN(C)[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)ccc1OC(F)F
InChIInChI=1S/C21H25F2N3O4/c1-4-29-18-11-14(5-10-17(18)30-21(22)23)12-26(3)13(2)20(28)25-16-8-6-15(7-9-16)19(24)27/h5-11,13,21H,4,12H2,1-3H3,(H2,24,27)(H,25,28)/t13-/m0/s1
InChIKeyBEWBRFSJNCAAJP-ZDUSSCGKSA-N
MW421.44 g/mol
LogP3.24
Rot. Bonds10

About 4-[[(2S)-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]propanoyl]amino]benzamide

4-[[(2S)-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]propanoyl]amino]benzamide (PubChem CID 51939505) has the molecular formula C21H25F2N3O4 and a molecular weight of 421.44 g/mol. Its IUPAC name is 4-[[(2S)-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]propanoyl]amino]benzamide.

Molecular Properties

Compound Name4-[[(2S)-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]propanoyl]amino]benzamide
PubChem CID51939505
Molecular FormulaC21H25F2N3O4
Molecular Weight421.44 g/mol
Exact Mass421.18
IUPAC Name4-[[(2S)-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]propanoyl]amino]benzamide
SMILESCCOc1cc(CN(C)[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)ccc1OC(F)F
InChIInChI=1S/C21H25F2N3O4/c1-4-29-18-11-14(5-10-17(18)30-21(22)23)12-26(3)13(2)20(28)25-16-8-6-15(7-9-16)19(24)27/h5-11,13,21H,4,12H2,1-3H3,(H2,24,27)(H,25,28)/t13-/m0/s1
InChIKeyBEWBRFSJNCAAJP-ZDUSSCGKSA-N
XLogP3.24
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]-N-phenylpropanamide
CID 46406054
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]-N-(4-sulfamoylphenyl)propanamide
CID 46406134
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]-N-(2,4-dimethylphenyl)propanamide
CID 46405979
N-(4-bromophenyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]propanamide
CID 55628132
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 42957860
4-[[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]methyl]-N-phenylbenzamide
CID 46406297
4-[2-[(3-fluorophenyl)methyl-methylamino]propanoylamino]benzamide
CID 17424193
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]-N-naphthalen-2-ylpropanamide
CID 55628174
4-[[(2S)-2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]propanoyl]amino]benzamide
CID 9054222
4-[[(2S)-2-[(3-methoxyphenyl)methyl-methylamino]propanoyl]amino]benzamide
CID 8514410
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-N-(3-methylsulfanylphenyl)propanamide
CID 55524825
4-[2-[(6-amino-3-pyridinyl)methyl-methylamino]propanoylamino]benzamide
CID 167951786

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]propanoyl]amino]benzamide?
The IUPAC name of 4-[[(2S)-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]propanoyl]amino]benzamide (CID 51939505) is 4-[[(2S)-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]propanoyl]amino]benzamide.
What is the SMILES notation for 4-[[(2S)-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]propanoyl]amino]benzamide?
The canonical SMILES for 4-[[(2S)-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]propanoyl]amino]benzamide is CCOc1cc(CN(C)[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)ccc1OC(F)F.
What is the InChIKey of 4-[[(2S)-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]propanoyl]amino]benzamide?
The InChIKey is BEWBRFSJNCAAJP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H25F2N3O4/c1-4-29-18-11-14(5-10-17(18)30-21(22)23)12-26(3)13(2)20(28)25-16-8-6-15(7-9-16)19(24)27/h5-11,13,21H,4,12H2,1-3H3,(H2,24,27)(H,25,28)/t13-/m0/s1.
What are the key properties of 4-[[(2S)-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]propanoyl]amino]benzamide?
4-[[(2S)-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]propanoyl]amino]benzamide has a molecular weight of 421.44 g/mol, XLogP of 3.24, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]propanoyl]amino]benzamide is sourced from PubChem (CID 51939505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).