4-(2-amino-2-oxoethoxy)-3,5-dimethoxy-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide

C22H25N5O5 — CID 26007829

IUPAC4-(2-amino-2-oxoethoxy)-3,5-dimethoxy-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
SMILESCOc1cc(C(=O)N(C)[C@H](C)c2ccc(-n3cncn3)cc2)cc(OC)c1OCC(N)=O
InChIInChI=1S/C22H25N5O5/c1-14(15-5-7-17(8-6-15)27-13-24-12-25-27)26(2)22(29)16-9-18(30-3)21(19(10-16)31-4)32-11-20(23)28/h5-10,12-14H,11H2,1-4H3,(H2,23,28)/t14-/m1/s1
InChIKeyCYKLDWHZZFLSSV-CQSZACIVSA-N
MW439.47 g/mol
LogP1.98
Rot. Bonds9

About 4-(2-amino-2-oxoethoxy)-3,5-dimethoxy-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide

4-(2-amino-2-oxoethoxy)-3,5-dimethoxy-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide (PubChem CID 26007829) has the molecular formula C22H25N5O5 and a molecular weight of 439.47 g/mol. Its IUPAC name is 4-(2-amino-2-oxoethoxy)-3,5-dimethoxy-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide.

Molecular Properties

Compound Name4-(2-amino-2-oxoethoxy)-3,5-dimethoxy-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
PubChem CID26007829
Molecular FormulaC22H25N5O5
Molecular Weight439.47 g/mol
Exact Mass439.19
IUPAC Name4-(2-amino-2-oxoethoxy)-3,5-dimethoxy-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
SMILESCOc1cc(C(=O)N(C)[C@H](C)c2ccc(-n3cncn3)cc2)cc(OC)c1OCC(N)=O
InChIInChI=1S/C22H25N5O5/c1-14(15-5-7-17(8-6-15)27-13-24-12-25-27)26(2)22(29)16-9-18(30-3)21(19(10-16)31-4)32-11-20(23)28/h5-10,12-14H,11H2,1-4H3,(H2,23,28)/t14-/m1/s1
InChIKeyCYKLDWHZZFLSSV-CQSZACIVSA-N
XLogP1.98
TPSA121.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(2-methoxyphenoxy)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 9470980
N-methyl-3,4-dipropoxy-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9471218
4-N-methyl-4-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzene-1,4-dicarboxamide
CID 46613787
3,5-difluoro-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9471095
methyl 4-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]benzoate
CID 9471114
3-methoxy-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 17461750
N,4-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9470834
N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 9470892
4-[(carbamoylamino)methyl]-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 31744960
2-(4-formyl-2-methoxyphenoxy)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 9471195
2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 9471115
4-(2-amino-2-oxoethoxy)-3,5-dimethoxy-N-[1-(2-methoxyphenyl)ethyl]-N-methylbenzamide
CID 55579899

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-oxoethoxy)-3,5-dimethoxy-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide?
The IUPAC name of 4-(2-amino-2-oxoethoxy)-3,5-dimethoxy-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide (CID 26007829) is 4-(2-amino-2-oxoethoxy)-3,5-dimethoxy-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide.
What is the SMILES notation for 4-(2-amino-2-oxoethoxy)-3,5-dimethoxy-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide?
The canonical SMILES for 4-(2-amino-2-oxoethoxy)-3,5-dimethoxy-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide is COc1cc(C(=O)N(C)[C@H](C)c2ccc(-n3cncn3)cc2)cc(OC)c1OCC(N)=O.
What is the InChIKey of 4-(2-amino-2-oxoethoxy)-3,5-dimethoxy-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide?
The InChIKey is CYKLDWHZZFLSSV-CQSZACIVSA-N. The full InChI is InChI=1S/C22H25N5O5/c1-14(15-5-7-17(8-6-15)27-13-24-12-25-27)26(2)22(29)16-9-18(30-3)21(19(10-16)31-4)32-11-20(23)28/h5-10,12-14H,11H2,1-4H3,(H2,23,28)/t14-/m1/s1.
What are the key properties of 4-(2-amino-2-oxoethoxy)-3,5-dimethoxy-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide?
4-(2-amino-2-oxoethoxy)-3,5-dimethoxy-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide has a molecular weight of 439.47 g/mol, XLogP of 1.98, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-2-oxoethoxy)-3,5-dimethoxy-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide is sourced from PubChem (CID 26007829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).