2-[[(2S)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]propanoyl]amino]-N-methylbenzamide

C22H21Cl2N3O3 — CID 174288390

IUPAC2-[[(2S)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]propanoyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1NC(=O)[C@H](C)NCc1ccc(-c2cc(Cl)ccc2Cl)o1
InChIInChI=1S/C22H21Cl2N3O3/c1-13(21(28)27-19-6-4-3-5-16(19)22(29)25-2)26-12-15-8-10-20(30-15)17-11-14(23)7-9-18(17)24/h3-11,13,26H,12H2,1-2H3,(H,25,29)(H,27,28)/t13-/m0/s1
InChIKeyGEEKOWOFQMNSJN-ZDUSSCGKSA-N
MW446.33 g/mol
LogP4.73
Rot. Bonds7

About 2-[[(2S)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]propanoyl]amino]-N-methylbenzamide

2-[[(2S)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]propanoyl]amino]-N-methylbenzamide (PubChem CID 174288390) has the molecular formula C22H21Cl2N3O3 and a molecular weight of 446.33 g/mol. Its IUPAC name is 2-[[(2S)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]propanoyl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[(2S)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]propanoyl]amino]-N-methylbenzamide
PubChem CID174288390
Molecular FormulaC22H21Cl2N3O3
Molecular Weight446.33 g/mol
Exact Mass445.10
IUPAC Name2-[[(2S)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]propanoyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1NC(=O)[C@H](C)NCc1ccc(-c2cc(Cl)ccc2Cl)o1
InChIInChI=1S/C22H21Cl2N3O3/c1-13(21(28)27-19-6-4-3-5-16(19)22(29)25-2)26-12-15-8-10-20(30-15)17-11-14(23)7-9-18(17)24/h3-11,13,26H,12H2,1-2H3,(H,25,29)(H,27,28)/t13-/m0/s1
InChIKeyGEEKOWOFQMNSJN-ZDUSSCGKSA-N
XLogP4.73
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]propanoyl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[(2S)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]propanoyl]amino]-N-methylbenzamide (CID 174288390) is 2-[[(2S)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]propanoyl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[(2S)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]propanoyl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[(2S)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]propanoyl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1NC(=O)[C@H](C)NCc1ccc(-c2cc(Cl)ccc2Cl)o1.
What is the InChIKey of 2-[[(2S)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]propanoyl]amino]-N-methylbenzamide?
The InChIKey is GEEKOWOFQMNSJN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H21Cl2N3O3/c1-13(21(28)27-19-6-4-3-5-16(19)22(29)25-2)26-12-15-8-10-20(30-15)17-11-14(23)7-9-18(17)24/h3-11,13,26H,12H2,1-2H3,(H,25,29)(H,27,28)/t13-/m0/s1.
What are the key properties of 2-[[(2S)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]propanoyl]amino]-N-methylbenzamide?
2-[[(2S)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]propanoyl]amino]-N-methylbenzamide has a molecular weight of 446.33 g/mol, XLogP of 4.73, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]propanoyl]amino]-N-methylbenzamide is sourced from PubChem (CID 174288390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).