[[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(2,6-dichloro-4-pyridinyl)ethylidene]amino] carbamate

C20H21Cl2N3O4 — CID 173256484

IUPAC[[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(2,6-dichloro-4-pyridinyl)ethylidene]amino] carbamate
SMILESCOc1ccc(C(Cc2cc(Cl)nc(Cl)c2)=NOC(N)=O)cc1OC1CCCC1
InChIInChI=1S/C20H21Cl2N3O4/c1-27-16-7-6-13(11-17(16)28-14-4-2-3-5-14)15(25-29-20(23)26)8-12-9-18(21)24-19(22)10-12/h6-7,9-11,14H,2-5,8H2,1H3,(H2,23,26)
InChIKeyPRUIMGDKRDVROK-UHFFFAOYSA-N
MW438.31 g/mol
LogP4.76
Rot. Bonds7

About [[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(2,6-dichloro-4-pyridinyl)ethylidene]amino] carbamate

[[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(2,6-dichloro-4-pyridinyl)ethylidene]amino] carbamate (PubChem CID 173256484) has the molecular formula C20H21Cl2N3O4 and a molecular weight of 438.31 g/mol. Its IUPAC name is [[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(2,6-dichloro-4-pyridinyl)ethylidene]amino] carbamate.

Molecular Properties

Compound Name[[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(2,6-dichloro-4-pyridinyl)ethylidene]amino] carbamate
PubChem CID173256484
Molecular FormulaC20H21Cl2N3O4
Molecular Weight438.31 g/mol
Exact Mass437.09
IUPAC Name[[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(2,6-dichloro-4-pyridinyl)ethylidene]amino] carbamate
SMILESCOc1ccc(C(Cc2cc(Cl)nc(Cl)c2)=NOC(N)=O)cc1OC1CCCC1
InChIInChI=1S/C20H21Cl2N3O4/c1-27-16-7-6-13(11-17(16)28-14-4-2-3-5-14)15(25-29-20(23)26)8-12-9-18(21)24-19(22)10-12/h6-7,9-11,14H,2-5,8H2,1H3,(H2,23,26)
InChIKeyPRUIMGDKRDVROK-UHFFFAOYSA-N
XLogP4.76
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.31
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(NZ)-N-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethylidene]hydroxylamine
CID 57432829
N-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(2,6-dichloro-4-pyridinyl)ethylidene]hydroxylamine;N-(2,5-dichloro-3-pyridinyl)-8-methoxyquinoline-5-carboxamide
CID 87629927
(NZ)-N-[2-chloro-1-(3-cyclopentyloxy-4-methoxyphenyl)ethylidene]hydroxylamine
CID 87638358
2-amino-1-(3-cyclopentyloxy-4-methoxyphenyl)ethanone
CID 117376031
2-bromo-1-(3-cyclopentyloxy-4-methoxyphenyl)ethanone
CID 54438505
benzamide;3-cyclopentyloxy-4-methoxybenzamide
CID 18691056
1-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylbutan-1-one
CID 19892499
3-cyclopentyloxy-N-[4-(diaminomethylideneamino)butyl]-4-methoxybenzamide
CID 175335295
(3-cyclopentyloxy-4-methoxyphenyl)-pyridin-2-ylmethanone
CID 54358933
[1-(3-cyclopentyloxy-4-methoxyphenyl)ethenylamino] methyl carbonate
CID 57237577
N-(2-chlorophenyl)-3-cyclopentyloxy-N-[(2,6-dichloro-4-pyridinyl)methyl]-4-methoxyaniline
CID 22747685
(3-cyclopentyloxy-4-methoxyphenyl)methyl cyclohexanecarboxylate
CID 174456641

Frequently Asked Questions

What is the IUPAC name of [[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(2,6-dichloro-4-pyridinyl)ethylidene]amino] carbamate?
The IUPAC name of [[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(2,6-dichloro-4-pyridinyl)ethylidene]amino] carbamate (CID 173256484) is [[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(2,6-dichloro-4-pyridinyl)ethylidene]amino] carbamate.
What is the SMILES notation for [[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(2,6-dichloro-4-pyridinyl)ethylidene]amino] carbamate?
The canonical SMILES for [[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(2,6-dichloro-4-pyridinyl)ethylidene]amino] carbamate is COc1ccc(C(Cc2cc(Cl)nc(Cl)c2)=NOC(N)=O)cc1OC1CCCC1.
What is the InChIKey of [[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(2,6-dichloro-4-pyridinyl)ethylidene]amino] carbamate?
The InChIKey is PRUIMGDKRDVROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O4/c1-27-16-7-6-13(11-17(16)28-14-4-2-3-5-14)15(25-29-20(23)26)8-12-9-18(21)24-19(22)10-12/h6-7,9-11,14H,2-5,8H2,1H3,(H2,23,26).
What are the key properties of [[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(2,6-dichloro-4-pyridinyl)ethylidene]amino] carbamate?
[[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(2,6-dichloro-4-pyridinyl)ethylidene]amino] carbamate has a molecular weight of 438.31 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(2,6-dichloro-4-pyridinyl)ethylidene]amino] carbamate is sourced from PubChem (CID 173256484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).