N-[4-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]butoxy]benzamide

C25H33N3O3 — CID 54056567

IUPACN-[4-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]butoxy]benzamide
SMILESCN1CCN(c2cccc3c2C[C@H](CCCCONC(=O)c2ccccc2)CO3)CC1
InChIInChI=1S/C25H33N3O3/c1-27-13-15-28(16-14-27)23-11-7-12-24-22(23)18-20(19-30-24)8-5-6-17-31-26-25(29)21-9-3-2-4-10-21/h2-4,7,9-12,20H,5-6,8,13-19H2,1H3,(H,26,29)/t20-/m0/s1
InChIKeyLWRIYZDKUXTFQT-FQEVSTJZSA-N
MW423.56 g/mol
LogP3.52
Rot. Bonds8

About N-[4-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]butoxy]benzamide

N-[4-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]butoxy]benzamide (PubChem CID 54056567) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is N-[4-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]butoxy]benzamide.

Molecular Properties

Compound NameN-[4-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]butoxy]benzamide
PubChem CID54056567
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC NameN-[4-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]butoxy]benzamide
SMILESCN1CCN(c2cccc3c2C[C@H](CCCCONC(=O)c2ccccc2)CO3)CC1
InChIInChI=1S/C25H33N3O3/c1-27-13-15-28(16-14-27)23-11-7-12-24-22(23)18-20(19-30-24)8-5-6-17-31-26-25(29)21-9-3-2-4-10-21/h2-4,7,9-12,20H,5-6,8,13-19H2,1H3,(H,26,29)/t20-/m0/s1
InChIKeyLWRIYZDKUXTFQT-FQEVSTJZSA-N
XLogP3.52
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[4-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]butoxy]benzamide?
The IUPAC name of N-[4-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]butoxy]benzamide (CID 54056567) is N-[4-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]butoxy]benzamide.
What is the SMILES notation for N-[4-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]butoxy]benzamide?
The canonical SMILES for N-[4-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]butoxy]benzamide is CN1CCN(c2cccc3c2C[C@H](CCCCONC(=O)c2ccccc2)CO3)CC1.
What is the InChIKey of N-[4-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]butoxy]benzamide?
The InChIKey is LWRIYZDKUXTFQT-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-27-13-15-28(16-14-27)23-11-7-12-24-22(23)18-20(19-30-24)8-5-6-17-31-26-25(29)21-9-3-2-4-10-21/h2-4,7,9-12,20H,5-6,8,13-19H2,1H3,(H,26,29)/t20-/m0/s1.
What are the key properties of N-[4-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]butoxy]benzamide?
N-[4-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]butoxy]benzamide has a molecular weight of 423.56 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]butoxy]benzamide is sourced from PubChem (CID 54056567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).