2-[1-[(3,5-dimethylphenyl)methyl]-3-[2-[ethyl-[[4-(piperidin-1-ylmethyl)phenyl]methyl]amino]ethyl]imidazolidin-2-ylidene]propanedinitrile

C32H42N6 — CID 10207739

IUPAC2-[1-[(3,5-dimethylphenyl)methyl]-3-[2-[ethyl-[[4-(piperidin-1-ylmethyl)phenyl]methyl]amino]ethyl]imidazolidin-2-ylidene]propanedinitrile
SMILESCCN(CCN1CCN(Cc2cc(C)cc(C)c2)C1=C(C#N)C#N)Cc1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C32H42N6/c1-4-35(23-28-8-10-29(11-9-28)24-36-12-6-5-7-13-36)14-15-37-16-17-38(32(37)31(21-33)22-34)25-30-19-26(2)18-27(3)20-30/h8-11,18-20H,4-7,12-17,23-25H2,1-3H3
InChIKeyKCLYTXMOBGPWRJ-UHFFFAOYSA-N
MW510.73 g/mol
LogP5.19
Rot. Bonds10

About 2-[1-[(3,5-dimethylphenyl)methyl]-3-[2-[ethyl-[[4-(piperidin-1-ylmethyl)phenyl]methyl]amino]ethyl]imidazolidin-2-ylidene]propanedinitrile

2-[1-[(3,5-dimethylphenyl)methyl]-3-[2-[ethyl-[[4-(piperidin-1-ylmethyl)phenyl]methyl]amino]ethyl]imidazolidin-2-ylidene]propanedinitrile (PubChem CID 10207739) has the molecular formula C32H42N6 and a molecular weight of 510.73 g/mol. Its IUPAC name is 2-[1-[(3,5-dimethylphenyl)methyl]-3-[2-[ethyl-[[4-(piperidin-1-ylmethyl)phenyl]methyl]amino]ethyl]imidazolidin-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-[(3,5-dimethylphenyl)methyl]-3-[2-[ethyl-[[4-(piperidin-1-ylmethyl)phenyl]methyl]amino]ethyl]imidazolidin-2-ylidene]propanedinitrile
PubChem CID10207739
Molecular FormulaC32H42N6
Molecular Weight510.73 g/mol
Exact Mass510.35
IUPAC Name2-[1-[(3,5-dimethylphenyl)methyl]-3-[2-[ethyl-[[4-(piperidin-1-ylmethyl)phenyl]methyl]amino]ethyl]imidazolidin-2-ylidene]propanedinitrile
SMILESCCN(CCN1CCN(Cc2cc(C)cc(C)c2)C1=C(C#N)C#N)Cc1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C32H42N6/c1-4-35(23-28-8-10-29(11-9-28)24-36-12-6-5-7-13-36)14-15-37-16-17-38(32(37)31(21-33)22-34)25-30-19-26(2)18-27(3)20-30/h8-11,18-20H,4-7,12-17,23-25H2,1-3H3
InChIKeyKCLYTXMOBGPWRJ-UHFFFAOYSA-N
XLogP5.19
TPSA60.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.73
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,5-dimethylphenyl)methyl]-3-[2-[ethyl-[[4-(piperidin-1-ylmethyl)phenyl]methyl]amino]ethyl]imidazolidin-2-ylidene]propanedinitrile?
The IUPAC name of 2-[1-[(3,5-dimethylphenyl)methyl]-3-[2-[ethyl-[[4-(piperidin-1-ylmethyl)phenyl]methyl]amino]ethyl]imidazolidin-2-ylidene]propanedinitrile (CID 10207739) is 2-[1-[(3,5-dimethylphenyl)methyl]-3-[2-[ethyl-[[4-(piperidin-1-ylmethyl)phenyl]methyl]amino]ethyl]imidazolidin-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[1-[(3,5-dimethylphenyl)methyl]-3-[2-[ethyl-[[4-(piperidin-1-ylmethyl)phenyl]methyl]amino]ethyl]imidazolidin-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[1-[(3,5-dimethylphenyl)methyl]-3-[2-[ethyl-[[4-(piperidin-1-ylmethyl)phenyl]methyl]amino]ethyl]imidazolidin-2-ylidene]propanedinitrile is CCN(CCN1CCN(Cc2cc(C)cc(C)c2)C1=C(C#N)C#N)Cc1ccc(CN2CCCCC2)cc1.
What is the InChIKey of 2-[1-[(3,5-dimethylphenyl)methyl]-3-[2-[ethyl-[[4-(piperidin-1-ylmethyl)phenyl]methyl]amino]ethyl]imidazolidin-2-ylidene]propanedinitrile?
The InChIKey is KCLYTXMOBGPWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6/c1-4-35(23-28-8-10-29(11-9-28)24-36-12-6-5-7-13-36)14-15-37-16-17-38(32(37)31(21-33)22-34)25-30-19-26(2)18-27(3)20-30/h8-11,18-20H,4-7,12-17,23-25H2,1-3H3.
What are the key properties of 2-[1-[(3,5-dimethylphenyl)methyl]-3-[2-[ethyl-[[4-(piperidin-1-ylmethyl)phenyl]methyl]amino]ethyl]imidazolidin-2-ylidene]propanedinitrile?
2-[1-[(3,5-dimethylphenyl)methyl]-3-[2-[ethyl-[[4-(piperidin-1-ylmethyl)phenyl]methyl]amino]ethyl]imidazolidin-2-ylidene]propanedinitrile has a molecular weight of 510.73 g/mol, XLogP of 5.19, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,5-dimethylphenyl)methyl]-3-[2-[ethyl-[[4-(piperidin-1-ylmethyl)phenyl]methyl]amino]ethyl]imidazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 10207739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).