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

C18H24N4 — CID 126816091

IUPACN'-methyl-N-[(2-methyl-3-phenylimidazol-4-yl)methyl]-N'-prop-2-ynylpropane-1,3-diamine
SMILESC#CCN(C)CCCNCc1cnc(C)n1-c1ccccc1
InChIInChI=1S/C18H24N4/c1-4-12-21(3)13-8-11-19-14-18-15-20-16(2)22(18)17-9-6-5-7-10-17/h1,5-7,9-10,15,19H,8,11-14H2,2-3H3
InChIKeyCKWJDLFLSIBRQY-UHFFFAOYSA-N
MW296.42 g/mol
LogP2.23
Rot. Bonds8

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

N'-methyl-N-[(2-methyl-3-phenylimidazol-4-yl)methyl]-N'-prop-2-ynylpropane-1,3-diamine (PubChem CID 126816091) has the molecular formula C18H24N4 and a molecular weight of 296.42 g/mol. Its IUPAC name is N'-methyl-N-[(2-methyl-3-phenylimidazol-4-yl)methyl]-N'-prop-2-ynylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-methyl-N-[(2-methyl-3-phenylimidazol-4-yl)methyl]-N'-prop-2-ynylpropane-1,3-diamine
PubChem CID126816091
Molecular FormulaC18H24N4
Molecular Weight296.42 g/mol
Exact Mass296.20
IUPAC NameN'-methyl-N-[(2-methyl-3-phenylimidazol-4-yl)methyl]-N'-prop-2-ynylpropane-1,3-diamine
SMILESC#CCN(C)CCCNCc1cnc(C)n1-c1ccccc1
InChIInChI=1S/C18H24N4/c1-4-12-21(3)13-8-11-19-14-18-15-20-16(2)22(18)17-9-6-5-7-10-17/h1,5-7,9-10,15,19H,8,11-14H2,2-3H3
InChIKeyCKWJDLFLSIBRQY-UHFFFAOYSA-N
XLogP2.23
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(2-methyl-3-phenylimidazol-4-yl)methyl]-N'-prop-2-ynylpropane-1,3-diamine?
The IUPAC name of N'-methyl-N-[(2-methyl-3-phenylimidazol-4-yl)methyl]-N'-prop-2-ynylpropane-1,3-diamine (CID 126816091) is N'-methyl-N-[(2-methyl-3-phenylimidazol-4-yl)methyl]-N'-prop-2-ynylpropane-1,3-diamine.
What is the SMILES notation for N'-methyl-N-[(2-methyl-3-phenylimidazol-4-yl)methyl]-N'-prop-2-ynylpropane-1,3-diamine?
The canonical SMILES for N'-methyl-N-[(2-methyl-3-phenylimidazol-4-yl)methyl]-N'-prop-2-ynylpropane-1,3-diamine is C#CCN(C)CCCNCc1cnc(C)n1-c1ccccc1.
What is the InChIKey of N'-methyl-N-[(2-methyl-3-phenylimidazol-4-yl)methyl]-N'-prop-2-ynylpropane-1,3-diamine?
The InChIKey is CKWJDLFLSIBRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4/c1-4-12-21(3)13-8-11-19-14-18-15-20-16(2)22(18)17-9-6-5-7-10-17/h1,5-7,9-10,15,19H,8,11-14H2,2-3H3.
What are the key properties of N'-methyl-N-[(2-methyl-3-phenylimidazol-4-yl)methyl]-N'-prop-2-ynylpropane-1,3-diamine?
N'-methyl-N-[(2-methyl-3-phenylimidazol-4-yl)methyl]-N'-prop-2-ynylpropane-1,3-diamine has a molecular weight of 296.42 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(2-methyl-3-phenylimidazol-4-yl)methyl]-N'-prop-2-ynylpropane-1,3-diamine is sourced from PubChem (CID 126816091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).