4-[(E)-2-[[(1-benzylpyrrolidin-3-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]-N-(oxan-2-yloxy)benzamide

C37H41N3O4 — CID 87225943

IUPAC4-[(E)-2-[[(1-benzylpyrrolidin-3-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]-N-(oxan-2-yloxy)benzamide
SMILESO=C(NOC1CCCCO1)c1ccc(/C=C(\CNC2CCN(Cc3ccccc3)C2)COc2cccc3ccccc23)cc1
InChIInChI=1S/C37H41N3O4/c41-37(39-44-36-15-6-7-22-42-36)32-18-16-28(17-19-32)23-30(27-43-35-14-8-12-31-11-4-5-13-34(31)35)24-38-33-20-21-40(26-33)25-29-9-2-1-3-10-29/h1-5,8-14,16-19,23,33,36,38H,6-7,15,20-22,24-27H2,(H,39,41)/b30-23+
InChIKeyXRVHOSLVHVRTAQ-JJKYIXSRSA-N
MW591.75 g/mol
LogP6.35
Rot. Bonds12

About 4-[(E)-2-[[(1-benzylpyrrolidin-3-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]-N-(oxan-2-yloxy)benzamide

4-[(E)-2-[[(1-benzylpyrrolidin-3-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]-N-(oxan-2-yloxy)benzamide (PubChem CID 87225943) has the molecular formula C37H41N3O4 and a molecular weight of 591.75 g/mol. Its IUPAC name is 4-[(E)-2-[[(1-benzylpyrrolidin-3-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]-N-(oxan-2-yloxy)benzamide.

Molecular Properties

Compound Name4-[(E)-2-[[(1-benzylpyrrolidin-3-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]-N-(oxan-2-yloxy)benzamide
PubChem CID87225943
Molecular FormulaC37H41N3O4
Molecular Weight591.75 g/mol
Exact Mass591.31
IUPAC Name4-[(E)-2-[[(1-benzylpyrrolidin-3-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]-N-(oxan-2-yloxy)benzamide
SMILESO=C(NOC1CCCCO1)c1ccc(/C=C(\CNC2CCN(Cc3ccccc3)C2)COc2cccc3ccccc23)cc1
InChIInChI=1S/C37H41N3O4/c41-37(39-44-36-15-6-7-22-42-36)32-18-16-28(17-19-32)23-30(27-43-35-14-8-12-31-11-4-5-13-34(31)35)24-38-33-20-21-40(26-33)25-29-9-2-1-3-10-29/h1-5,8-14,16-19,23,33,36,38H,6-7,15,20-22,24-27H2,(H,39,41)/b30-23+
InChIKeyXRVHOSLVHVRTAQ-JJKYIXSRSA-N
XLogP6.35
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.75
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-[[(1-ethylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]-N-(oxan-2-yloxy)benzamide
CID 87225916
4-[2-[[(1-cyclopentylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid
CID 66987184
4-[(Z)-2-[[(1-cyclopropylpyrrolidin-3-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid
CID 66987405
4-[2-[[(1-ethylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoic acid
CID 66987208
4-[(E)-2-(naphthalen-1-yloxymethyl)-3-oxo-3-(3-pyrrolidin-1-ylpropylamino)prop-1-enyl]-N-(oxan-2-yloxy)benzamide
CID 118339112
(1-tert-butylcyclohexyl)-[2-(naphthalen-1-yloxymethyl)-3-[4-(oxan-2-yloxycarbamoyl)phenyl]prop-2-enyl]carbamic acid
CID 173036420
4-[2-[[(1-cyclopropylpiperidin-4-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]-N-hydroxybenzamide
CID 74349235
methyl 4-[(Z)-2-[(cyclohexylamino)methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate
CID 140547254
4-[3-(1-methoxypropan-2-ylamino)-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]-N-(oxan-2-yloxy)benzamide
CID 91437056
4-[(E)-3-[methyl(piperidin-4-yl)amino]-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]-N-(oxan-2-yloxy)benzamide
CID 87580830
(E)-N-(1-ethylpiperidin-4-yl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
CID 87225890
3-[[(E)-2-(naphthalen-1-yloxymethyl)-8-(oxan-2-yloxyamino)-8-oxooct-2-enoyl]amino]pyrrolidine-1-carboxylic acid
CID 87452619

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[[(1-benzylpyrrolidin-3-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]-N-(oxan-2-yloxy)benzamide?
The IUPAC name of 4-[(E)-2-[[(1-benzylpyrrolidin-3-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]-N-(oxan-2-yloxy)benzamide (CID 87225943) is 4-[(E)-2-[[(1-benzylpyrrolidin-3-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]-N-(oxan-2-yloxy)benzamide.
What is the SMILES notation for 4-[(E)-2-[[(1-benzylpyrrolidin-3-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]-N-(oxan-2-yloxy)benzamide?
The canonical SMILES for 4-[(E)-2-[[(1-benzylpyrrolidin-3-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]-N-(oxan-2-yloxy)benzamide is O=C(NOC1CCCCO1)c1ccc(/C=C(\CNC2CCN(Cc3ccccc3)C2)COc2cccc3ccccc23)cc1.
What is the InChIKey of 4-[(E)-2-[[(1-benzylpyrrolidin-3-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]-N-(oxan-2-yloxy)benzamide?
The InChIKey is XRVHOSLVHVRTAQ-JJKYIXSRSA-N. The full InChI is InChI=1S/C37H41N3O4/c41-37(39-44-36-15-6-7-22-42-36)32-18-16-28(17-19-32)23-30(27-43-35-14-8-12-31-11-4-5-13-34(31)35)24-38-33-20-21-40(26-33)25-29-9-2-1-3-10-29/h1-5,8-14,16-19,23,33,36,38H,6-7,15,20-22,24-27H2,(H,39,41)/b30-23+.
What are the key properties of 4-[(E)-2-[[(1-benzylpyrrolidin-3-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]-N-(oxan-2-yloxy)benzamide?
4-[(E)-2-[[(1-benzylpyrrolidin-3-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]-N-(oxan-2-yloxy)benzamide has a molecular weight of 591.75 g/mol, XLogP of 6.35, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[[(1-benzylpyrrolidin-3-yl)amino]methyl]-3-naphthalen-1-yloxyprop-1-enyl]-N-(oxan-2-yloxy)benzamide is sourced from PubChem (CID 87225943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).