N'-[(3-methyl-2-pyridinyl)methyl]-N'-[(1-phenylimidazol-2-yl)methyl]butane-1,4-diamine

C21H27N5 — CID 11198881

IUPACN'-[(3-methyl-2-pyridinyl)methyl]-N'-[(1-phenylimidazol-2-yl)methyl]butane-1,4-diamine
SMILESCc1cccnc1CN(CCCCN)Cc1nccn1-c1ccccc1
InChIInChI=1S/C21H27N5/c1-18-8-7-12-23-20(18)16-25(14-6-5-11-22)17-21-24-13-15-26(21)19-9-3-2-4-10-19/h2-4,7-10,12-13,15H,5-6,11,14,16-17,22H2,1H3
InChIKeySQFOTPSOMDYIAV-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.32
Rot. Bonds9

About N'-[(3-methyl-2-pyridinyl)methyl]-N'-[(1-phenylimidazol-2-yl)methyl]butane-1,4-diamine

N'-[(3-methyl-2-pyridinyl)methyl]-N'-[(1-phenylimidazol-2-yl)methyl]butane-1,4-diamine (PubChem CID 11198881) has the molecular formula C21H27N5 and a molecular weight of 349.48 g/mol. Its IUPAC name is N'-[(3-methyl-2-pyridinyl)methyl]-N'-[(1-phenylimidazol-2-yl)methyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[(3-methyl-2-pyridinyl)methyl]-N'-[(1-phenylimidazol-2-yl)methyl]butane-1,4-diamine
PubChem CID11198881
Molecular FormulaC21H27N5
Molecular Weight349.48 g/mol
Exact Mass349.23
IUPAC NameN'-[(3-methyl-2-pyridinyl)methyl]-N'-[(1-phenylimidazol-2-yl)methyl]butane-1,4-diamine
SMILESCc1cccnc1CN(CCCCN)Cc1nccn1-c1ccccc1
InChIInChI=1S/C21H27N5/c1-18-8-7-12-23-20(18)16-25(14-6-5-11-22)17-21-24-13-15-26(21)19-9-3-2-4-10-19/h2-4,7-10,12-13,15H,5-6,11,14,16-17,22H2,1H3
InChIKeySQFOTPSOMDYIAV-UHFFFAOYSA-N
XLogP3.32
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'-[(3-methyl-2-pyridinyl)methyl]-N'-[(1-phenylimidazol-2-yl)methyl]butane-1,4-diamine?
The IUPAC name of N'-[(3-methyl-2-pyridinyl)methyl]-N'-[(1-phenylimidazol-2-yl)methyl]butane-1,4-diamine (CID 11198881) is N'-[(3-methyl-2-pyridinyl)methyl]-N'-[(1-phenylimidazol-2-yl)methyl]butane-1,4-diamine.
What is the SMILES notation for N'-[(3-methyl-2-pyridinyl)methyl]-N'-[(1-phenylimidazol-2-yl)methyl]butane-1,4-diamine?
The canonical SMILES for N'-[(3-methyl-2-pyridinyl)methyl]-N'-[(1-phenylimidazol-2-yl)methyl]butane-1,4-diamine is Cc1cccnc1CN(CCCCN)Cc1nccn1-c1ccccc1.
What is the InChIKey of N'-[(3-methyl-2-pyridinyl)methyl]-N'-[(1-phenylimidazol-2-yl)methyl]butane-1,4-diamine?
The InChIKey is SQFOTPSOMDYIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5/c1-18-8-7-12-23-20(18)16-25(14-6-5-11-22)17-21-24-13-15-26(21)19-9-3-2-4-10-19/h2-4,7-10,12-13,15H,5-6,11,14,16-17,22H2,1H3.
What are the key properties of N'-[(3-methyl-2-pyridinyl)methyl]-N'-[(1-phenylimidazol-2-yl)methyl]butane-1,4-diamine?
N'-[(3-methyl-2-pyridinyl)methyl]-N'-[(1-phenylimidazol-2-yl)methyl]butane-1,4-diamine has a molecular weight of 349.48 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-methyl-2-pyridinyl)methyl]-N'-[(1-phenylimidazol-2-yl)methyl]butane-1,4-diamine is sourced from PubChem (CID 11198881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).