(1-ethoxycyclopropyl) N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate

C21H23N7O4 — CID 89272899

IUPAC(1-ethoxycyclopropyl) N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
SMILESCCOC1(OC(=O)Nc2cccc(CO/N=C(/c3ccccc3)c3nnnn3C)n2)CC1
InChIInChI=1S/C21H23N7O4/c1-3-30-21(12-13-21)32-20(29)23-17-11-7-10-16(22-17)14-31-25-18(15-8-5-4-6-9-15)19-24-26-27-28(19)2/h4-11H,3,12-14H2,1-2H3,(H,22,23,29)/b25-18-
InChIKeyJCISYUCFQGVTIV-BWAHOGKJSA-N
MW437.46 g/mol
LogP2.65
Rot. Bonds9

About (1-ethoxycyclopropyl) N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate

(1-ethoxycyclopropyl) N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate (PubChem CID 89272899) has the molecular formula C21H23N7O4 and a molecular weight of 437.46 g/mol. Its IUPAC name is (1-ethoxycyclopropyl) N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Name(1-ethoxycyclopropyl) N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
PubChem CID89272899
Molecular FormulaC21H23N7O4
Molecular Weight437.46 g/mol
Exact Mass437.18
IUPAC Name(1-ethoxycyclopropyl) N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate
SMILESCCOC1(OC(=O)Nc2cccc(CO/N=C(/c3ccccc3)c3nnnn3C)n2)CC1
InChIInChI=1S/C21H23N7O4/c1-3-30-21(12-13-21)32-20(29)23-17-11-7-10-16(22-17)14-31-25-18(15-8-5-4-6-9-15)19-24-26-27-28(19)2/h4-11H,3,12-14H2,1-2H3,(H,22,23,29)/b25-18-
InChIKeyJCISYUCFQGVTIV-BWAHOGKJSA-N
XLogP2.65
TPSA125.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 (1-ethoxycyclopropyl) N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate?
The IUPAC name of (1-ethoxycyclopropyl) N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate (CID 89272899) is (1-ethoxycyclopropyl) N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate.
What is the SMILES notation for (1-ethoxycyclopropyl) N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate?
The canonical SMILES for (1-ethoxycyclopropyl) N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate is CCOC1(OC(=O)Nc2cccc(CO/N=C(/c3ccccc3)c3nnnn3C)n2)CC1.
What is the InChIKey of (1-ethoxycyclopropyl) N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate?
The InChIKey is JCISYUCFQGVTIV-BWAHOGKJSA-N. The full InChI is InChI=1S/C21H23N7O4/c1-3-30-21(12-13-21)32-20(29)23-17-11-7-10-16(22-17)14-31-25-18(15-8-5-4-6-9-15)19-24-26-27-28(19)2/h4-11H,3,12-14H2,1-2H3,(H,22,23,29)/b25-18-.
What are the key properties of (1-ethoxycyclopropyl) N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate?
(1-ethoxycyclopropyl) N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate has a molecular weight of 437.46 g/mol, XLogP of 2.65, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxycyclopropyl) N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 89272899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).