N,N-bis(1H-imidazol-2-ylmethyl)-4-[[(1-propylpiperidin-4-yl)methylamino]methyl]benzamide

C25H35N7O — CID 67163372

IUPACN,N-bis(1H-imidazol-2-ylmethyl)-4-[[(1-propylpiperidin-4-yl)methylamino]methyl]benzamide
SMILESCCCN1CCC(CNCc2ccc(C(=O)N(Cc3ncc[nH]3)Cc3ncc[nH]3)cc2)CC1
InChIInChI=1S/C25H35N7O/c1-2-13-31-14-7-21(8-15-31)17-26-16-20-3-5-22(6-4-20)25(33)32(18-23-27-9-10-28-23)19-24-29-11-12-30-24/h3-6,9-12,21,26H,2,7-8,13-19H2,1H3,(H,27,28)(H,29,30)
InChIKeyPJTBONPLPOYONK-UHFFFAOYSA-N
MW449.60 g/mol
LogP3.19
Rot. Bonds11

About N,N-bis(1H-imidazol-2-ylmethyl)-4-[[(1-propylpiperidin-4-yl)methylamino]methyl]benzamide

N,N-bis(1H-imidazol-2-ylmethyl)-4-[[(1-propylpiperidin-4-yl)methylamino]methyl]benzamide (PubChem CID 67163372) has the molecular formula C25H35N7O and a molecular weight of 449.60 g/mol. Its IUPAC name is N,N-bis(1H-imidazol-2-ylmethyl)-4-[[(1-propylpiperidin-4-yl)methylamino]methyl]benzamide.

Molecular Properties

Compound NameN,N-bis(1H-imidazol-2-ylmethyl)-4-[[(1-propylpiperidin-4-yl)methylamino]methyl]benzamide
PubChem CID67163372
Molecular FormulaC25H35N7O
Molecular Weight449.60 g/mol
Exact Mass449.29
IUPAC NameN,N-bis(1H-imidazol-2-ylmethyl)-4-[[(1-propylpiperidin-4-yl)methylamino]methyl]benzamide
SMILESCCCN1CCC(CNCc2ccc(C(=O)N(Cc3ncc[nH]3)Cc3ncc[nH]3)cc2)CC1
InChIInChI=1S/C25H35N7O/c1-2-13-31-14-7-21(8-15-31)17-26-16-20-3-5-22(6-4-20)25(33)32(18-23-27-9-10-28-23)19-24-29-11-12-30-24/h3-6,9-12,21,26H,2,7-8,13-19H2,1H3,(H,27,28)(H,29,30)
InChIKeyPJTBONPLPOYONK-UHFFFAOYSA-N
XLogP3.19
TPSA92.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(1H-imidazol-2-ylmethyl)-4-[[(1-propylpiperidin-4-yl)methylamino]methyl]benzamide?
The IUPAC name of N,N-bis(1H-imidazol-2-ylmethyl)-4-[[(1-propylpiperidin-4-yl)methylamino]methyl]benzamide (CID 67163372) is N,N-bis(1H-imidazol-2-ylmethyl)-4-[[(1-propylpiperidin-4-yl)methylamino]methyl]benzamide.
What is the SMILES notation for N,N-bis(1H-imidazol-2-ylmethyl)-4-[[(1-propylpiperidin-4-yl)methylamino]methyl]benzamide?
The canonical SMILES for N,N-bis(1H-imidazol-2-ylmethyl)-4-[[(1-propylpiperidin-4-yl)methylamino]methyl]benzamide is CCCN1CCC(CNCc2ccc(C(=O)N(Cc3ncc[nH]3)Cc3ncc[nH]3)cc2)CC1.
What is the InChIKey of N,N-bis(1H-imidazol-2-ylmethyl)-4-[[(1-propylpiperidin-4-yl)methylamino]methyl]benzamide?
The InChIKey is PJTBONPLPOYONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O/c1-2-13-31-14-7-21(8-15-31)17-26-16-20-3-5-22(6-4-20)25(33)32(18-23-27-9-10-28-23)19-24-29-11-12-30-24/h3-6,9-12,21,26H,2,7-8,13-19H2,1H3,(H,27,28)(H,29,30).
What are the key properties of N,N-bis(1H-imidazol-2-ylmethyl)-4-[[(1-propylpiperidin-4-yl)methylamino]methyl]benzamide?
N,N-bis(1H-imidazol-2-ylmethyl)-4-[[(1-propylpiperidin-4-yl)methylamino]methyl]benzamide has a molecular weight of 449.60 g/mol, XLogP of 3.19, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(1H-imidazol-2-ylmethyl)-4-[[(1-propylpiperidin-4-yl)methylamino]methyl]benzamide is sourced from PubChem (CID 67163372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).