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

C21H25N7O3 — CID 151416096

IUPAC1-[6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]pentyl carbamate
SMILESCCCCC(OC(N)=O)c1cccc(CON=C(c2ccccc2)c2nnnn2C)n1
InChIInChI=1S/C21H25N7O3/c1-3-4-13-18(31-21(22)29)17-12-8-11-16(23-17)14-30-25-19(15-9-6-5-7-10-15)20-24-26-27-28(20)2/h5-12,18H,3-4,13-14H2,1-2H3,(H2,22,29)
InChIKeyOZOAYKVNGSNNPK-UHFFFAOYSA-N
MW423.48 g/mol
LogP2.90
Rot. Bonds10

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

1-[6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]pentyl carbamate (PubChem CID 151416096) has the molecular formula C21H25N7O3 and a molecular weight of 423.48 g/mol. Its IUPAC name is 1-[6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]pentyl carbamate.

Molecular Properties

Compound Name1-[6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]pentyl carbamate
PubChem CID151416096
Molecular FormulaC21H25N7O3
Molecular Weight423.48 g/mol
Exact Mass423.20
IUPAC Name1-[6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]pentyl carbamate
SMILESCCCCC(OC(N)=O)c1cccc(CON=C(c2ccccc2)c2nnnn2C)n1
InChIInChI=1S/C21H25N7O3/c1-3-4-13-18(31-21(22)29)17-12-8-11-16(23-17)14-30-25-19(15-9-6-5-7-10-15)20-24-26-27-28(20)2/h5-12,18H,3-4,13-14H2,1-2H3,(H2,22,29)
InChIKeyOZOAYKVNGSNNPK-UHFFFAOYSA-N
XLogP2.90
TPSA130.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

[6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]methanamine
CID 86653133
[6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl] N-aminocarbamate
CID 150170848
N-methyl-6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]pyridin-2-amine
CID 59582521
2-ethoxy-2-ethylsulfanyl-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]acetamide
CID 89272788
6-ethoxy-6-methoxy-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]hexanamide
CID 89272903
2-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]isoindole-1,3-dione
CID 87259404
(2E)-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]-2-propoxyiminopropanamide
CID 58567422
3-methoxy-2-methyl-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]propanamide
CID 89272926
3-ethoxy-2-methyl-3-methylsulfanyl-N-[6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]propanamide
CID 123966477
5-methoxy-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]pentanamide
CID 89272878
2,3-dimethyl-N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]-4-propan-2-yloxyhexanamide
CID 89272931
N-[4-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]hexanamide
CID 58806356

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]pentyl carbamate?
The IUPAC name of 1-[6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]pentyl carbamate (CID 151416096) is 1-[6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]pentyl carbamate.
What is the SMILES notation for 1-[6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]pentyl carbamate?
The canonical SMILES for 1-[6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]pentyl carbamate is CCCCC(OC(N)=O)c1cccc(CON=C(c2ccccc2)c2nnnn2C)n1.
What is the InChIKey of 1-[6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]pentyl carbamate?
The InChIKey is OZOAYKVNGSNNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O3/c1-3-4-13-18(31-21(22)29)17-12-8-11-16(23-17)14-30-25-19(15-9-6-5-7-10-15)20-24-26-27-28(20)2/h5-12,18H,3-4,13-14H2,1-2H3,(H2,22,29).
What are the key properties of 1-[6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]pentyl carbamate?
1-[6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]pentyl carbamate has a molecular weight of 423.48 g/mol, XLogP of 2.90, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-2-pyridinyl]pentyl carbamate is sourced from PubChem (CID 151416096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).