N'-[(3-methyl-2-pyridinyl)methyl]-N'-[(2-phenyl-1H-imidazol-5-yl)methyl]butane-1,4-diamine

C21H27N5 — CID 11187185

IUPACN'-[(3-methyl-2-pyridinyl)methyl]-N'-[(2-phenyl-1H-imidazol-5-yl)methyl]butane-1,4-diamine
SMILESCc1cccnc1CN(CCCCN)Cc1cnc(-c2ccccc2)[nH]1
InChIInChI=1S/C21H27N5/c1-17-8-7-12-23-20(17)16-26(13-6-5-11-22)15-19-14-24-21(25-19)18-9-3-2-4-10-18/h2-4,7-10,12,14H,5-6,11,13,15-16,22H2,1H3,(H,24,25)
InChIKeyOFLKDPWMAVLQCQ-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.52
Rot. Bonds9

About N'-[(3-methyl-2-pyridinyl)methyl]-N'-[(2-phenyl-1H-imidazol-5-yl)methyl]butane-1,4-diamine

N'-[(3-methyl-2-pyridinyl)methyl]-N'-[(2-phenyl-1H-imidazol-5-yl)methyl]butane-1,4-diamine (PubChem CID 11187185) 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'-[(2-phenyl-1H-imidazol-5-yl)methyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[(3-methyl-2-pyridinyl)methyl]-N'-[(2-phenyl-1H-imidazol-5-yl)methyl]butane-1,4-diamine
PubChem CID11187185
Molecular FormulaC21H27N5
Molecular Weight349.48 g/mol
Exact Mass349.23
IUPAC NameN'-[(3-methyl-2-pyridinyl)methyl]-N'-[(2-phenyl-1H-imidazol-5-yl)methyl]butane-1,4-diamine
SMILESCc1cccnc1CN(CCCCN)Cc1cnc(-c2ccccc2)[nH]1
InChIInChI=1S/C21H27N5/c1-17-8-7-12-23-20(17)16-26(13-6-5-11-22)15-19-14-24-21(25-19)18-9-3-2-4-10-18/h2-4,7-10,12,14H,5-6,11,13,15-16,22H2,1H3,(H,24,25)
InChIKeyOFLKDPWMAVLQCQ-UHFFFAOYSA-N
XLogP3.52
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'-[(2-phenyl-1H-imidazol-5-yl)methyl]butane-1,4-diamine?
The IUPAC name of N'-[(3-methyl-2-pyridinyl)methyl]-N'-[(2-phenyl-1H-imidazol-5-yl)methyl]butane-1,4-diamine (CID 11187185) is N'-[(3-methyl-2-pyridinyl)methyl]-N'-[(2-phenyl-1H-imidazol-5-yl)methyl]butane-1,4-diamine.
What is the SMILES notation for N'-[(3-methyl-2-pyridinyl)methyl]-N'-[(2-phenyl-1H-imidazol-5-yl)methyl]butane-1,4-diamine?
The canonical SMILES for N'-[(3-methyl-2-pyridinyl)methyl]-N'-[(2-phenyl-1H-imidazol-5-yl)methyl]butane-1,4-diamine is Cc1cccnc1CN(CCCCN)Cc1cnc(-c2ccccc2)[nH]1.
What is the InChIKey of N'-[(3-methyl-2-pyridinyl)methyl]-N'-[(2-phenyl-1H-imidazol-5-yl)methyl]butane-1,4-diamine?
The InChIKey is OFLKDPWMAVLQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5/c1-17-8-7-12-23-20(17)16-26(13-6-5-11-22)15-19-14-24-21(25-19)18-9-3-2-4-10-18/h2-4,7-10,12,14H,5-6,11,13,15-16,22H2,1H3,(H,24,25).
What are the key properties of N'-[(3-methyl-2-pyridinyl)methyl]-N'-[(2-phenyl-1H-imidazol-5-yl)methyl]butane-1,4-diamine?
N'-[(3-methyl-2-pyridinyl)methyl]-N'-[(2-phenyl-1H-imidazol-5-yl)methyl]butane-1,4-diamine has a molecular weight of 349.48 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-methyl-2-pyridinyl)methyl]-N'-[(2-phenyl-1H-imidazol-5-yl)methyl]butane-1,4-diamine is sourced from PubChem (CID 11187185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).