1-ethoxypropan-2-yl N-[6-[[(Z)-[(1-methyl-2,3-dihydrotetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate

C21H27N7O4 — CID 136930939

IUPAC1-ethoxypropan-2-yl N-[6-[[(Z)-[(1-methyl-2,3-dihydrotetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
SMILESCCOCC(C)OC(=O)Nc1cccc(CO/N=C(\C2=NNNN2C)c2ccccc2)n1
InChIInChI=1S/C21H27N7O4/c1-4-30-13-15(2)32-21(29)23-18-12-8-11-17(22-18)14-31-25-19(16-9-6-5-7-10-16)20-24-26-27-28(20)3/h5-12,15,26-27H,4,13-14H2,1-3H3,(H,22,23,29)/b25-19-
InChIKeyNIQSLUVKXKXUAM-PLRJNAJWSA-N
MW441.49 g/mol
LogP2.24
Rot. Bonds10

About 1-ethoxypropan-2-yl N-[6-[[(Z)-[(1-methyl-2,3-dihydrotetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate

1-ethoxypropan-2-yl N-[6-[[(Z)-[(1-methyl-2,3-dihydrotetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate (PubChem CID 136930939) has the molecular formula C21H27N7O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is 1-ethoxypropan-2-yl N-[6-[[(Z)-[(1-methyl-2,3-dihydrotetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Name1-ethoxypropan-2-yl N-[6-[[(Z)-[(1-methyl-2,3-dihydrotetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
PubChem CID136930939
Molecular FormulaC21H27N7O4
Molecular Weight441.49 g/mol
Exact Mass441.21
IUPAC Name1-ethoxypropan-2-yl N-[6-[[(Z)-[(1-methyl-2,3-dihydrotetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
SMILESCCOCC(C)OC(=O)Nc1cccc(CO/N=C(\C2=NNNN2C)c2ccccc2)n1
InChIInChI=1S/C21H27N7O4/c1-4-30-13-15(2)32-21(29)23-18-12-8-11-17(22-18)14-31-25-19(16-9-6-5-7-10-16)20-24-26-27-28(20)3/h5-12,15,26-27H,4,13-14H2,1-3H3,(H,22,23,29)/b25-19-
InChIKeyNIQSLUVKXKXUAM-PLRJNAJWSA-N
XLogP2.24
TPSA121.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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Related Compounds

2,2-diethoxy-N-[6-[[(Z)-[(1-methyl-2,3-dihydrotetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]acetamide
CID 136930918
2-(5,5-dimethyl-1,3-dioxan-2-yl)-N-[6-[[(Z)-[(1-methyl-2,3-dihydrotetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]acetamide
CID 136930920
3-methoxy-2-methyl-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]propanamide
CID 89272926
(1-ethoxycyclopropyl) N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
CID 89272899
tert-butyl N-[6-[[(E)-[(2-methyl-5-oxo-1,2,4-oxadiazol-3-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
CID 131741639
tert-butyl N-[6-[[[(4-methyl-5-oxo-1,2,4-oxadiazol-3-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
CID 123503654
3-ethoxy-2-methyl-3-methylsulfanyl-N-[6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]propanamide
CID 123966477
2-ethoxy-2-ethylsulfanyl-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]acetamide
CID 89272788
2,3-dimethyl-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]-4-propan-2-yloxyhexanamide
CID 89272931
(2E)-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]-2-propoxyiminopropanamide
CID 58567422
5-methoxy-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]pentanamide
CID 89272878
5-fluoro-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]-1,3-dioxane-2-carboxamide
CID 89272898

Frequently Asked Questions

What is the IUPAC name of 1-ethoxypropan-2-yl N-[6-[[(Z)-[(1-methyl-2,3-dihydrotetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate?
The IUPAC name of 1-ethoxypropan-2-yl N-[6-[[(Z)-[(1-methyl-2,3-dihydrotetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate (CID 136930939) is 1-ethoxypropan-2-yl N-[6-[[(Z)-[(1-methyl-2,3-dihydrotetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate.
What is the SMILES notation for 1-ethoxypropan-2-yl N-[6-[[(Z)-[(1-methyl-2,3-dihydrotetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate?
The canonical SMILES for 1-ethoxypropan-2-yl N-[6-[[(Z)-[(1-methyl-2,3-dihydrotetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate is CCOCC(C)OC(=O)Nc1cccc(CO/N=C(\C2=NNNN2C)c2ccccc2)n1.
What is the InChIKey of 1-ethoxypropan-2-yl N-[6-[[(Z)-[(1-methyl-2,3-dihydrotetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate?
The InChIKey is NIQSLUVKXKXUAM-PLRJNAJWSA-N. The full InChI is InChI=1S/C21H27N7O4/c1-4-30-13-15(2)32-21(29)23-18-12-8-11-17(22-18)14-31-25-19(16-9-6-5-7-10-16)20-24-26-27-28(20)3/h5-12,15,26-27H,4,13-14H2,1-3H3,(H,22,23,29)/b25-19-.
What are the key properties of 1-ethoxypropan-2-yl N-[6-[[(Z)-[(1-methyl-2,3-dihydrotetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate?
1-ethoxypropan-2-yl N-[6-[[(Z)-[(1-methyl-2,3-dihydrotetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate has a molecular weight of 441.49 g/mol, XLogP of 2.24, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxypropan-2-yl N-[6-[[(Z)-[(1-methyl-2,3-dihydrotetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 136930939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).