N'-[(2-cyclopentyl-6-methoxy-4-pyridinyl)methoxy]-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-ethyl-5-methylbenzenecarboximidamide

C28H39N3O5 — CID 172684501

IUPACN'-[(2-cyclopentyl-6-methoxy-4-pyridinyl)methoxy]-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-ethyl-5-methylbenzenecarboximidamide
SMILESCCc1cc(C(N)=NOCc2cc(OC)nc(C3CCCC3)c2)cc(C)c1OC[C@@H]1COC(C)(C)O1
InChIInChI=1S/C28H39N3O5/c1-6-20-14-22(11-18(2)26(20)33-16-23-17-34-28(3,4)36-23)27(29)31-35-15-19-12-24(21-9-7-8-10-21)30-25(13-19)32-5/h11-14,21,23H,6-10,15-17H2,1-5H3,(H2,29,31)/t23-/m1/s1
InChIKeyAVUOLRADINIXIQ-HSZRJFAPSA-N
MW497.64 g/mol
LogP4.99
Rot. Bonds10

About N'-[(2-cyclopentyl-6-methoxy-4-pyridinyl)methoxy]-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-ethyl-5-methylbenzenecarboximidamide

N'-[(2-cyclopentyl-6-methoxy-4-pyridinyl)methoxy]-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-ethyl-5-methylbenzenecarboximidamide (PubChem CID 172684501) has the molecular formula C28H39N3O5 and a molecular weight of 497.64 g/mol. Its IUPAC name is N'-[(2-cyclopentyl-6-methoxy-4-pyridinyl)methoxy]-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-ethyl-5-methylbenzenecarboximidamide.

Molecular Properties

Compound NameN'-[(2-cyclopentyl-6-methoxy-4-pyridinyl)methoxy]-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-ethyl-5-methylbenzenecarboximidamide
PubChem CID172684501
Molecular FormulaC28H39N3O5
Molecular Weight497.64 g/mol
Exact Mass497.29
IUPAC NameN'-[(2-cyclopentyl-6-methoxy-4-pyridinyl)methoxy]-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-ethyl-5-methylbenzenecarboximidamide
SMILESCCc1cc(C(N)=NOCc2cc(OC)nc(C3CCCC3)c2)cc(C)c1OC[C@@H]1COC(C)(C)O1
InChIInChI=1S/C28H39N3O5/c1-6-20-14-22(11-18(2)26(20)33-16-23-17-34-28(3,4)36-23)27(29)31-35-15-19-12-24(21-9-7-8-10-21)30-25(13-19)32-5/h11-14,21,23H,6-10,15-17H2,1-5H3,(H2,29,31)/t23-/m1/s1
InChIKeyAVUOLRADINIXIQ-HSZRJFAPSA-N
XLogP4.99
TPSA97.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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'-[(2-cyclopentyl-6-methoxy-4-pyridinyl)methoxy]-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-ethyl-5-methylbenzenecarboximidamide?
The IUPAC name of N'-[(2-cyclopentyl-6-methoxy-4-pyridinyl)methoxy]-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-ethyl-5-methylbenzenecarboximidamide (CID 172684501) is N'-[(2-cyclopentyl-6-methoxy-4-pyridinyl)methoxy]-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-ethyl-5-methylbenzenecarboximidamide.
What is the SMILES notation for N'-[(2-cyclopentyl-6-methoxy-4-pyridinyl)methoxy]-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-ethyl-5-methylbenzenecarboximidamide?
The canonical SMILES for N'-[(2-cyclopentyl-6-methoxy-4-pyridinyl)methoxy]-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-ethyl-5-methylbenzenecarboximidamide is CCc1cc(C(N)=NOCc2cc(OC)nc(C3CCCC3)c2)cc(C)c1OC[C@@H]1COC(C)(C)O1.
What is the InChIKey of N'-[(2-cyclopentyl-6-methoxy-4-pyridinyl)methoxy]-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-ethyl-5-methylbenzenecarboximidamide?
The InChIKey is AVUOLRADINIXIQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H39N3O5/c1-6-20-14-22(11-18(2)26(20)33-16-23-17-34-28(3,4)36-23)27(29)31-35-15-19-12-24(21-9-7-8-10-21)30-25(13-19)32-5/h11-14,21,23H,6-10,15-17H2,1-5H3,(H2,29,31)/t23-/m1/s1.
What are the key properties of N'-[(2-cyclopentyl-6-methoxy-4-pyridinyl)methoxy]-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-ethyl-5-methylbenzenecarboximidamide?
N'-[(2-cyclopentyl-6-methoxy-4-pyridinyl)methoxy]-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-ethyl-5-methylbenzenecarboximidamide has a molecular weight of 497.64 g/mol, XLogP of 4.99, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-cyclopentyl-6-methoxy-4-pyridinyl)methoxy]-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3-ethyl-5-methylbenzenecarboximidamide is sourced from PubChem (CID 172684501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).