N-methyl-N-[3-[C-methyl-N-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbonimidoyl]phenyl]acetamide

C21H24N6O3 — CID 123457355

IUPACN-methyl-N-[3-[C-methyl-N-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbonimidoyl]phenyl]acetamide
SMILESCC(=O)N(C)c1cccc(C(C)=NOCc2c(C)cccc2-n2nnn(C)c2=O)c1
InChIInChI=1S/C21H24N6O3/c1-14-8-6-11-20(27-21(29)26(5)23-24-27)19(14)13-30-22-15(2)17-9-7-10-18(12-17)25(4)16(3)28/h6-12H,13H2,1-5H3
InChIKeyVVWKEGZQRTVQDV-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.20
Rot. Bonds6

About N-methyl-N-[3-[C-methyl-N-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbonimidoyl]phenyl]acetamide

N-methyl-N-[3-[C-methyl-N-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbonimidoyl]phenyl]acetamide (PubChem CID 123457355) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is N-methyl-N-[3-[C-methyl-N-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbonimidoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-methyl-N-[3-[C-methyl-N-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbonimidoyl]phenyl]acetamide
PubChem CID123457355
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC NameN-methyl-N-[3-[C-methyl-N-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbonimidoyl]phenyl]acetamide
SMILESCC(=O)N(C)c1cccc(C(C)=NOCc2c(C)cccc2-n2nnn(C)c2=O)c1
InChIInChI=1S/C21H24N6O3/c1-14-8-6-11-20(27-21(29)26(5)23-24-27)19(14)13-30-22-15(2)17-9-7-10-18(12-17)25(4)16(3)28/h6-12H,13H2,1-5H3
InChIKeyVVWKEGZQRTVQDV-UHFFFAOYSA-N
XLogP2.20
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-[C-methyl-N-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbonimidoyl]phenyl]acetamide?
The IUPAC name of N-methyl-N-[3-[C-methyl-N-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbonimidoyl]phenyl]acetamide (CID 123457355) is N-methyl-N-[3-[C-methyl-N-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbonimidoyl]phenyl]acetamide.
What is the SMILES notation for N-methyl-N-[3-[C-methyl-N-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbonimidoyl]phenyl]acetamide?
The canonical SMILES for N-methyl-N-[3-[C-methyl-N-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbonimidoyl]phenyl]acetamide is CC(=O)N(C)c1cccc(C(C)=NOCc2c(C)cccc2-n2nnn(C)c2=O)c1.
What is the InChIKey of N-methyl-N-[3-[C-methyl-N-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbonimidoyl]phenyl]acetamide?
The InChIKey is VVWKEGZQRTVQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-14-8-6-11-20(27-21(29)26(5)23-24-27)19(14)13-30-22-15(2)17-9-7-10-18(12-17)25(4)16(3)28/h6-12H,13H2,1-5H3.
What are the key properties of N-methyl-N-[3-[C-methyl-N-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbonimidoyl]phenyl]acetamide?
N-methyl-N-[3-[C-methyl-N-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbonimidoyl]phenyl]acetamide has a molecular weight of 408.46 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-[C-methyl-N-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbonimidoyl]phenyl]acetamide is sourced from PubChem (CID 123457355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).