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

C31H43N7O2 — CID 71218638

IUPAC4-[[4,5-dihydro-1H-imidazol-2-ylmethyl-[[1-(2-hydroxyethyl)imidazol-2-yl]methyl]amino]methyl]-N-[4-[(dipropylamino)methyl]phenyl]benzamide
SMILESCCCN(CCC)Cc1ccc(NC(=O)c2ccc(CN(CC3=NCCN3)Cc3nccn3CCO)cc2)cc1
InChIInChI=1S/C31H43N7O2/c1-3-16-36(17-4-2)21-26-7-11-28(12-8-26)35-31(40)27-9-5-25(6-10-27)22-37(23-29-32-13-14-33-29)24-30-34-15-18-38(30)19-20-39/h5-12,15,18,39H,3-4,13-14,16-17,19-24H2,1-2H3,(H,32,33)(H,35,40)
InChIKeyVXDMZUFIPMUXAH-UHFFFAOYSA-N
MW545.73 g/mol
LogP3.75
Rot. Bonds16

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

4-[[4,5-dihydro-1H-imidazol-2-ylmethyl-[[1-(2-hydroxyethyl)imidazol-2-yl]methyl]amino]methyl]-N-[4-[(dipropylamino)methyl]phenyl]benzamide (PubChem CID 71218638) has the molecular formula C31H43N7O2 and a molecular weight of 545.73 g/mol. Its IUPAC name is 4-[[4,5-dihydro-1H-imidazol-2-ylmethyl-[[1-(2-hydroxyethyl)imidazol-2-yl]methyl]amino]methyl]-N-[4-[(dipropylamino)methyl]phenyl]benzamide.

Molecular Properties

Compound Name4-[[4,5-dihydro-1H-imidazol-2-ylmethyl-[[1-(2-hydroxyethyl)imidazol-2-yl]methyl]amino]methyl]-N-[4-[(dipropylamino)methyl]phenyl]benzamide
PubChem CID71218638
Molecular FormulaC31H43N7O2
Molecular Weight545.73 g/mol
Exact Mass545.35
IUPAC Name4-[[4,5-dihydro-1H-imidazol-2-ylmethyl-[[1-(2-hydroxyethyl)imidazol-2-yl]methyl]amino]methyl]-N-[4-[(dipropylamino)methyl]phenyl]benzamide
SMILESCCCN(CCC)Cc1ccc(NC(=O)c2ccc(CN(CC3=NCCN3)Cc3nccn3CCO)cc2)cc1
InChIInChI=1S/C31H43N7O2/c1-3-16-36(17-4-2)21-26-7-11-28(12-8-26)35-31(40)27-9-5-25(6-10-27)22-37(23-29-32-13-14-33-29)24-30-34-15-18-38(30)19-20-39/h5-12,15,18,39H,3-4,13-14,16-17,19-24H2,1-2H3,(H,32,33)(H,35,40)
InChIKeyVXDMZUFIPMUXAH-UHFFFAOYSA-N
XLogP3.75
TPSA98.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.73
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[4,5-dihydro-1H-imidazol-2-ylmethyl-[(1-ethylimidazol-2-yl)methyl]amino]methyl]-N-[4-[(dipropylamino)methyl]phenyl]benzamide
CID 71218653
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
4-[[2-hydroxyethyl(propyl)amino]methyl]-N-phenylbenzamide
CID 110881712
1-[4-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]-2-[4-[(dipropylamino)methyl]phenyl]ethanone
CID 58154929
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-[bis(3-methylbutyl)amino]butyl]-4-[[4,5-dihydro-1H-imidazol-2-ylmethyl(1H-imidazol-2-ylmethyl)amino]methyl]benzamide
CID 70834558
ethyl 2-[[[4-[2-[4-[(dipropylamino)methyl]phenyl]acetyl]phenyl]methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]imidazole-1-carboxylate
CID 58154949
methyl 2-[[4-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]acetate
CID 67103541
2-[(1-ethylimidazol-2-yl)methyl-propylamino]acetic acid
CID 62737156
[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-(2-hydroxyethyl)imidazol-2-yl]methyl]amino]methyl]-N-[4-[(dipropylamino)methyl]phenyl]benzamide?
The IUPAC name of 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) is 4-[[4,5-dihydro-1H-imidazol-2-ylmethyl-[[1-(2-hydroxyethyl)imidazol-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-(2-hydroxyethyl)imidazol-2-yl]methyl]amino]methyl]-N-[4-[(dipropylamino)methyl]phenyl]benzamide?
The canonical SMILES for 4-[[4,5-dihydro-1H-imidazol-2-ylmethyl-[[1-(2-hydroxyethyl)imidazol-2-yl]methyl]amino]methyl]-N-[4-[(dipropylamino)methyl]phenyl]benzamide is CCCN(CCC)Cc1ccc(NC(=O)c2ccc(CN(CC3=NCCN3)Cc3nccn3CCO)cc2)cc1.
What is the InChIKey of 4-[[4,5-dihydro-1H-imidazol-2-ylmethyl-[[1-(2-hydroxyethyl)imidazol-2-yl]methyl]amino]methyl]-N-[4-[(dipropylamino)methyl]phenyl]benzamide?
The InChIKey is VXDMZUFIPMUXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N7O2/c1-3-16-36(17-4-2)21-26-7-11-28(12-8-26)35-31(40)27-9-5-25(6-10-27)22-37(23-29-32-13-14-33-29)24-30-34-15-18-38(30)19-20-39/h5-12,15,18,39H,3-4,13-14,16-17,19-24H2,1-2H3,(H,32,33)(H,35,40).
What are the key properties of 4-[[4,5-dihydro-1H-imidazol-2-ylmethyl-[[1-(2-hydroxyethyl)imidazol-2-yl]methyl]amino]methyl]-N-[4-[(dipropylamino)methyl]phenyl]benzamide?
4-[[4,5-dihydro-1H-imidazol-2-ylmethyl-[[1-(2-hydroxyethyl)imidazol-2-yl]methyl]amino]methyl]-N-[4-[(dipropylamino)methyl]phenyl]benzamide has a molecular weight of 545.73 g/mol, XLogP of 3.75, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,5-dihydro-1H-imidazol-2-ylmethyl-[[1-(2-hydroxyethyl)imidazol-2-yl]methyl]amino]methyl]-N-[4-[(dipropylamino)methyl]phenyl]benzamide is sourced from PubChem (CID 71218638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).