3-[3-[butyl-[(3-methoxyphenyl)methyl]amino]propyl]chromeno[3,4-b]pyrazin-5-one

C26H29N3O3 — CID 171804118

IUPAC3-[3-[butyl-[(3-methoxyphenyl)methyl]amino]propyl]chromeno[3,4-b]pyrazin-5-one
SMILESCCCCN(CCCc1cnc2c(n1)c(=O)oc1ccccc12)Cc1cccc(OC)c1
InChIInChI=1S/C26H29N3O3/c1-3-4-14-29(18-19-9-7-11-21(16-19)31-2)15-8-10-20-17-27-24-22-12-5-6-13-23(22)32-26(30)25(24)28-20/h5-7,9,11-13,16-17H,3-4,8,10,14-15,18H2,1-2H3
InChIKeyZTMXLZCSSICVKT-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.98
Rot. Bonds10

About 3-[3-[butyl-[(3-methoxyphenyl)methyl]amino]propyl]chromeno[3,4-b]pyrazin-5-one

3-[3-[butyl-[(3-methoxyphenyl)methyl]amino]propyl]chromeno[3,4-b]pyrazin-5-one (PubChem CID 171804118) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 3-[3-[butyl-[(3-methoxyphenyl)methyl]amino]propyl]chromeno[3,4-b]pyrazin-5-one.

Molecular Properties

Compound Name3-[3-[butyl-[(3-methoxyphenyl)methyl]amino]propyl]chromeno[3,4-b]pyrazin-5-one
PubChem CID171804118
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name3-[3-[butyl-[(3-methoxyphenyl)methyl]amino]propyl]chromeno[3,4-b]pyrazin-5-one
SMILESCCCCN(CCCc1cnc2c(n1)c(=O)oc1ccccc12)Cc1cccc(OC)c1
InChIInChI=1S/C26H29N3O3/c1-3-4-14-29(18-19-9-7-11-21(16-19)31-2)15-8-10-20-17-27-24-22-12-5-6-13-23(22)32-26(30)25(24)28-20/h5-7,9,11-13,16-17H,3-4,8,10,14-15,18H2,1-2H3
InChIKeyZTMXLZCSSICVKT-UHFFFAOYSA-N
XLogP4.98
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-(3-ethoxypropyl)chromeno[3,4-b]pyrazin-5-one
CID 171804142
2-[3-[butyl-[(4-methoxyphenyl)methyl]amino]propyl]-3-methylchromeno[4,3-c]pyrazol-4-one
CID 171804335
N-(2-bromoethyl)-N-[(3-methoxyphenyl)methyl]propan-1-amine
CID 80679564
2-[(3-methoxyphenyl)methyl-propylamino]ethanol
CID 60692004
N-butyl-N-[(4-methoxyphenyl)methyl]butan-1-amine
CID 6422491
4-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methoxychromen-2-one
CID 46269046
2-[butyl(ethyl)amino]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 86910816
N-benzyl-N-[(3-methoxyphenyl)methyl]ethanamine
CID 70971804
3-[3-[benzyl(butyl)amino]propyl]-7-methoxy-5H-pyrimido[5,4-b]indol-4-one
CID 23604633
1-methoxy-3-nonadecylbenzene
CID 154507578
3-chloro-N-[(3-methoxyphenyl)methyl]-N-methylpropan-1-amine
CID 61417614
1-methoxy-3-propylbenzene
CID 14270128

Frequently Asked Questions

What is the IUPAC name of 3-[3-[butyl-[(3-methoxyphenyl)methyl]amino]propyl]chromeno[3,4-b]pyrazin-5-one?
The IUPAC name of 3-[3-[butyl-[(3-methoxyphenyl)methyl]amino]propyl]chromeno[3,4-b]pyrazin-5-one (CID 171804118) is 3-[3-[butyl-[(3-methoxyphenyl)methyl]amino]propyl]chromeno[3,4-b]pyrazin-5-one.
What is the SMILES notation for 3-[3-[butyl-[(3-methoxyphenyl)methyl]amino]propyl]chromeno[3,4-b]pyrazin-5-one?
The canonical SMILES for 3-[3-[butyl-[(3-methoxyphenyl)methyl]amino]propyl]chromeno[3,4-b]pyrazin-5-one is CCCCN(CCCc1cnc2c(n1)c(=O)oc1ccccc12)Cc1cccc(OC)c1.
What is the InChIKey of 3-[3-[butyl-[(3-methoxyphenyl)methyl]amino]propyl]chromeno[3,4-b]pyrazin-5-one?
The InChIKey is ZTMXLZCSSICVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-3-4-14-29(18-19-9-7-11-21(16-19)31-2)15-8-10-20-17-27-24-22-12-5-6-13-23(22)32-26(30)25(24)28-20/h5-7,9,11-13,16-17H,3-4,8,10,14-15,18H2,1-2H3.
What are the key properties of 3-[3-[butyl-[(3-methoxyphenyl)methyl]amino]propyl]chromeno[3,4-b]pyrazin-5-one?
3-[3-[butyl-[(3-methoxyphenyl)methyl]amino]propyl]chromeno[3,4-b]pyrazin-5-one has a molecular weight of 431.54 g/mol, XLogP of 4.98, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[butyl-[(3-methoxyphenyl)methyl]amino]propyl]chromeno[3,4-b]pyrazin-5-one is sourced from PubChem (CID 171804118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).