N-methyl-N'-[2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine

C27H31N5O — CID 143396543

IUPACN-methyl-N'-[2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine
SMILESCNCCCNc1nc(CN(C)Cc2ccc(Oc3ccccc3)cc2)nc2ccccc12
InChIInChI=1S/C27H31N5O/c1-28-17-8-18-29-27-24-11-6-7-12-25(24)30-26(31-27)20-32(2)19-21-13-15-23(16-14-21)33-22-9-4-3-5-10-22/h3-7,9-16,28H,8,17-20H2,1-2H3,(H,29,30,31)
InChIKeyQARZODGTSZWMPL-UHFFFAOYSA-N
MW441.58 g/mol
LogP5.08
Rot. Bonds11

About N-methyl-N'-[2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine

N-methyl-N'-[2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine (PubChem CID 143396543) has the molecular formula C27H31N5O and a molecular weight of 441.58 g/mol. Its IUPAC name is N-methyl-N'-[2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN-methyl-N'-[2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine
PubChem CID143396543
Molecular FormulaC27H31N5O
Molecular Weight441.58 g/mol
Exact Mass441.25
IUPAC NameN-methyl-N'-[2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine
SMILESCNCCCNc1nc(CN(C)Cc2ccc(Oc3ccccc3)cc2)nc2ccccc12
InChIInChI=1S/C27H31N5O/c1-28-17-8-18-29-27-24-11-6-7-12-25(24)30-26(31-27)20-32(2)19-21-13-15-23(16-14-21)33-22-9-4-3-5-10-22/h3-7,9-16,28H,8,17-20H2,1-2H3,(H,29,30,31)
InChIKeyQARZODGTSZWMPL-UHFFFAOYSA-N
XLogP5.08
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N'-[2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine?
The IUPAC name of N-methyl-N'-[2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine (CID 143396543) is N-methyl-N'-[2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine.
What is the SMILES notation for N-methyl-N'-[2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine?
The canonical SMILES for N-methyl-N'-[2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine is CNCCCNc1nc(CN(C)Cc2ccc(Oc3ccccc3)cc2)nc2ccccc12.
What is the InChIKey of N-methyl-N'-[2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine?
The InChIKey is QARZODGTSZWMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O/c1-28-17-8-18-29-27-24-11-6-7-12-25(24)30-26(31-27)20-32(2)19-21-13-15-23(16-14-21)33-22-9-4-3-5-10-22/h3-7,9-16,28H,8,17-20H2,1-2H3,(H,29,30,31).
What are the key properties of N-methyl-N'-[2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine?
N-methyl-N'-[2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine has a molecular weight of 441.58 g/mol, XLogP of 5.08, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N'-[2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 143396543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).