4-[[4,5-dihydro-1H-imidazol-2-ylmethyl-[(1-ethylimidazol-2-yl)methyl]amino]methyl]-N-[4-[(dipropylamino)methyl]phenyl]benzamide

C31H43N7O — CID 71218653

IUPAC4-[[4,5-dihydro-1H-imidazol-2-ylmethyl-[(1-ethylimidazol-2-yl)methyl]amino]methyl]-N-[4-[(dipropylamino)methyl]phenyl]benzamide
SMILESCCCN(CCC)Cc1ccc(NC(=O)c2ccc(CN(CC3=NCCN3)Cc3nccn3CC)cc2)cc1
InChIInChI=1S/C31H43N7O/c1-4-18-36(19-5-2)21-26-9-13-28(14-10-26)35-31(39)27-11-7-25(8-12-27)22-37(23-29-32-15-16-33-29)24-30-34-17-20-38(30)6-3/h7-14,17,20H,4-6,15-16,18-19,21-24H2,1-3H3,(H,32,33)(H,35,39)
InChIKeyPVNQVLZXMAVCAU-UHFFFAOYSA-N
MW529.73 g/mol
LogP4.78
Rot. Bonds15

About 4-[[4,5-dihydro-1H-imidazol-2-ylmethyl-[(1-ethylimidazol-2-yl)methyl]amino]methyl]-N-[4-[(dipropylamino)methyl]phenyl]benzamide

4-[[4,5-dihydro-1H-imidazol-2-ylmethyl-[(1-ethylimidazol-2-yl)methyl]amino]methyl]-N-[4-[(dipropylamino)methyl]phenyl]benzamide (PubChem CID 71218653) has the molecular formula C31H43N7O and a molecular weight of 529.73 g/mol. Its IUPAC name is 4-[[4,5-dihydro-1H-imidazol-2-ylmethyl-[(1-ethylimidazol-2-yl)methyl]amino]methyl]-N-[4-[(dipropylamino)methyl]phenyl]benzamide.

Molecular Properties

Compound Name4-[[4,5-dihydro-1H-imidazol-2-ylmethyl-[(1-ethylimidazol-2-yl)methyl]amino]methyl]-N-[4-[(dipropylamino)methyl]phenyl]benzamide
PubChem CID71218653
Molecular FormulaC31H43N7O
Molecular Weight529.73 g/mol
Exact Mass529.35
IUPAC Name4-[[4,5-dihydro-1H-imidazol-2-ylmethyl-[(1-ethylimidazol-2-yl)methyl]amino]methyl]-N-[4-[(dipropylamino)methyl]phenyl]benzamide
SMILESCCCN(CCC)Cc1ccc(NC(=O)c2ccc(CN(CC3=NCCN3)Cc3nccn3CC)cc2)cc1
InChIInChI=1S/C31H43N7O/c1-4-18-36(19-5-2)21-26-9-13-28(14-10-26)35-31(39)27-11-7-25(8-12-27)22-37(23-29-32-15-16-33-29)24-30-34-17-20-38(30)6-3/h7-14,17,20H,4-6,15-16,18-19,21-24H2,1-3H3,(H,32,33)(H,35,39)
InChIKeyPVNQVLZXMAVCAU-UHFFFAOYSA-N
XLogP4.78
TPSA77.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.73
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4,5-dihydro-1H-imidazol-2-ylmethyl-[[1-(2-hydroxyethyl)imidazol-2-yl]methyl]amino]methyl]-N-[4-[(dipropylamino)methyl]phenyl]benzamide
CID 71218638
N-[4-[(dipropylamino)methyl]phenyl]-4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzamide
CID 11950262
N-[4-[(dipropylamino)methyl]phenyl]-4-[[1H-imidazol-2-ylmethyl-[(5-methylpyrazin-2-yl)methyl]amino]methyl]benzamide
CID 10369575
2-[(1-ethylimidazol-2-yl)methyl-propylamino]acetic acid
CID 62737156
1-[4-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]-2-[4-[(dipropylamino)methyl]phenyl]ethanone
CID 58154929
4-[[2-hydroxyethyl(propyl)amino]methyl]-N-phenylbenzamide
CID 110881712
N-[4-[(dipropylamino)methyl]phenyl]-4-[[1-(1H-imidazol-2-yl)butyl-(1H-imidazol-2-ylmethyl)amino]methyl]benzamide
CID 21084508
4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]-N-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]benzamide
CID 10435884
N-[4-[(1-ethylimidazol-2-yl)methyl-methylcarbamoyl]phenyl]-2-methylfuran-3-carboxamide
CID 46997029
N-[4-[bis(3-methylbutyl)amino]butyl]-4-[[4,5-dihydro-1H-imidazol-2-ylmethyl(1H-imidazol-2-ylmethyl)amino]methyl]benzamide
CID 70834558
4-benzamido-N-[(4-cyanophenyl)methyl]-N-propylbenzamide
CID 55593914
[1-[[4-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]benzoyl]amino]phenyl]methyl]cyclohexyl]carbamic acid
CID 21084420

Frequently Asked Questions

What is the IUPAC name of 4-[[4,5-dihydro-1H-imidazol-2-ylmethyl-[(1-ethylimidazol-2-yl)methyl]amino]methyl]-N-[4-[(dipropylamino)methyl]phenyl]benzamide?
The IUPAC name of 4-[[4,5-dihydro-1H-imidazol-2-ylmethyl-[(1-ethylimidazol-2-yl)methyl]amino]methyl]-N-[4-[(dipropylamino)methyl]phenyl]benzamide (CID 71218653) is 4-[[4,5-dihydro-1H-imidazol-2-ylmethyl-[(1-ethylimidazol-2-yl)methyl]amino]methyl]-N-[4-[(dipropylamino)methyl]phenyl]benzamide.
What is the SMILES notation for 4-[[4,5-dihydro-1H-imidazol-2-ylmethyl-[(1-ethylimidazol-2-yl)methyl]amino]methyl]-N-[4-[(dipropylamino)methyl]phenyl]benzamide?
The canonical SMILES for 4-[[4,5-dihydro-1H-imidazol-2-ylmethyl-[(1-ethylimidazol-2-yl)methyl]amino]methyl]-N-[4-[(dipropylamino)methyl]phenyl]benzamide is CCCN(CCC)Cc1ccc(NC(=O)c2ccc(CN(CC3=NCCN3)Cc3nccn3CC)cc2)cc1.
What is the InChIKey of 4-[[4,5-dihydro-1H-imidazol-2-ylmethyl-[(1-ethylimidazol-2-yl)methyl]amino]methyl]-N-[4-[(dipropylamino)methyl]phenyl]benzamide?
The InChIKey is PVNQVLZXMAVCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N7O/c1-4-18-36(19-5-2)21-26-9-13-28(14-10-26)35-31(39)27-11-7-25(8-12-27)22-37(23-29-32-15-16-33-29)24-30-34-17-20-38(30)6-3/h7-14,17,20H,4-6,15-16,18-19,21-24H2,1-3H3,(H,32,33)(H,35,39).
What are the key properties of 4-[[4,5-dihydro-1H-imidazol-2-ylmethyl-[(1-ethylimidazol-2-yl)methyl]amino]methyl]-N-[4-[(dipropylamino)methyl]phenyl]benzamide?
4-[[4,5-dihydro-1H-imidazol-2-ylmethyl-[(1-ethylimidazol-2-yl)methyl]amino]methyl]-N-[4-[(dipropylamino)methyl]phenyl]benzamide has a molecular weight of 529.73 g/mol, XLogP of 4.78, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,5-dihydro-1H-imidazol-2-ylmethyl-[(1-ethylimidazol-2-yl)methyl]amino]methyl]-N-[4-[(dipropylamino)methyl]phenyl]benzamide is sourced from PubChem (CID 71218653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).