N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-oxochromene-3-carboxamide

C25H29N3O4 — CID 10939008

IUPACN-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-oxochromene-3-carboxamide
SMILESCOc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3oc2=O)CC1
InChIInChI=1S/C25H29N3O4/c1-31-23-11-5-3-9-21(23)28-16-14-27(15-17-28)13-7-6-12-26-24(29)20-18-19-8-2-4-10-22(19)32-25(20)30/h2-5,8-11,18H,6-7,12-17H2,1H3,(H,26,29)
InChIKeyUCVFOYIRJYVIDW-UHFFFAOYSA-N
MW435.52 g/mol
LogP3.13
Rot. Bonds8

About N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-oxochromene-3-carboxamide

N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-oxochromene-3-carboxamide (PubChem CID 10939008) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-oxochromene-3-carboxamide
PubChem CID10939008
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC NameN-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-oxochromene-3-carboxamide
SMILESCOc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3oc2=O)CC1
InChIInChI=1S/C25H29N3O4/c1-31-23-11-5-3-9-21(23)28-16-14-27(15-17-28)13-7-6-12-26-24(29)20-18-19-8-2-4-10-22(19)32-25(20)30/h2-5,8-11,18H,6-7,12-17H2,1H3,(H,26,29)
InChIKeyUCVFOYIRJYVIDW-UHFFFAOYSA-N
XLogP3.13
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-oxochromene-3-carboxamide (CID 10939008) is N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-oxochromene-3-carboxamide is COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3oc2=O)CC1.
What is the InChIKey of N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-oxochromene-3-carboxamide?
The InChIKey is UCVFOYIRJYVIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-31-23-11-5-3-9-21(23)28-16-14-27(15-17-28)13-7-6-12-26-24(29)20-18-19-8-2-4-10-22(19)32-25(20)30/h2-5,8-11,18H,6-7,12-17H2,1H3,(H,26,29).
What are the key properties of N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-oxochromene-3-carboxamide?
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-oxochromene-3-carboxamide has a molecular weight of 435.52 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 10939008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).