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

C31H39N7O — CID 10369575

IUPACN-[4-[(dipropylamino)methyl]phenyl]-4-[[1H-imidazol-2-ylmethyl-[(5-methylpyrazin-2-yl)methyl]amino]methyl]benzamide
SMILESCCCN(CCC)Cc1ccc(NC(=O)c2ccc(CN(Cc3cnc(C)cn3)Cc3ncc[nH]3)cc2)cc1
InChIInChI=1S/C31H39N7O/c1-4-16-37(17-5-2)20-26-8-12-28(13-9-26)36-31(39)27-10-6-25(7-11-27)21-38(23-30-32-14-15-33-30)22-29-19-34-24(3)18-35-29/h6-15,18-19H,4-5,16-17,20-23H2,1-3H3,(H,32,33)(H,36,39)
InChIKeyRKOKVWAIQIFLPB-UHFFFAOYSA-N
MW525.70 g/mol
LogP5.58
Rot. Bonds14

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

N-[4-[(dipropylamino)methyl]phenyl]-4-[[1H-imidazol-2-ylmethyl-[(5-methylpyrazin-2-yl)methyl]amino]methyl]benzamide (PubChem CID 10369575) has the molecular formula C31H39N7O and a molecular weight of 525.70 g/mol. Its IUPAC name is N-[4-[(dipropylamino)methyl]phenyl]-4-[[1H-imidazol-2-ylmethyl-[(5-methylpyrazin-2-yl)methyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-[4-[(dipropylamino)methyl]phenyl]-4-[[1H-imidazol-2-ylmethyl-[(5-methylpyrazin-2-yl)methyl]amino]methyl]benzamide
PubChem CID10369575
Molecular FormulaC31H39N7O
Molecular Weight525.70 g/mol
Exact Mass525.32
IUPAC NameN-[4-[(dipropylamino)methyl]phenyl]-4-[[1H-imidazol-2-ylmethyl-[(5-methylpyrazin-2-yl)methyl]amino]methyl]benzamide
SMILESCCCN(CCC)Cc1ccc(NC(=O)c2ccc(CN(Cc3cnc(C)cn3)Cc3ncc[nH]3)cc2)cc1
InChIInChI=1S/C31H39N7O/c1-4-16-37(17-5-2)20-26-8-12-28(13-9-26)36-31(39)27-10-6-25(7-11-27)21-38(23-30-32-14-15-33-30)22-29-19-34-24(3)18-35-29/h6-15,18-19H,4-5,16-17,20-23H2,1-3H3,(H,32,33)(H,36,39)
InChIKeyRKOKVWAIQIFLPB-UHFFFAOYSA-N
XLogP5.58
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.70
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(dipropylamino)methyl]phenyl]-4-[[1H-imidazol-2-ylmethyl-[(5-methylpyrazin-2-yl)methyl]amino]methyl]benzamide?
The IUPAC name of N-[4-[(dipropylamino)methyl]phenyl]-4-[[1H-imidazol-2-ylmethyl-[(5-methylpyrazin-2-yl)methyl]amino]methyl]benzamide (CID 10369575) is N-[4-[(dipropylamino)methyl]phenyl]-4-[[1H-imidazol-2-ylmethyl-[(5-methylpyrazin-2-yl)methyl]amino]methyl]benzamide.
What is the SMILES notation for N-[4-[(dipropylamino)methyl]phenyl]-4-[[1H-imidazol-2-ylmethyl-[(5-methylpyrazin-2-yl)methyl]amino]methyl]benzamide?
The canonical SMILES for N-[4-[(dipropylamino)methyl]phenyl]-4-[[1H-imidazol-2-ylmethyl-[(5-methylpyrazin-2-yl)methyl]amino]methyl]benzamide is CCCN(CCC)Cc1ccc(NC(=O)c2ccc(CN(Cc3cnc(C)cn3)Cc3ncc[nH]3)cc2)cc1.
What is the InChIKey of N-[4-[(dipropylamino)methyl]phenyl]-4-[[1H-imidazol-2-ylmethyl-[(5-methylpyrazin-2-yl)methyl]amino]methyl]benzamide?
The InChIKey is RKOKVWAIQIFLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O/c1-4-16-37(17-5-2)20-26-8-12-28(13-9-26)36-31(39)27-10-6-25(7-11-27)21-38(23-30-32-14-15-33-30)22-29-19-34-24(3)18-35-29/h6-15,18-19H,4-5,16-17,20-23H2,1-3H3,(H,32,33)(H,36,39).
What are the key properties of N-[4-[(dipropylamino)methyl]phenyl]-4-[[1H-imidazol-2-ylmethyl-[(5-methylpyrazin-2-yl)methyl]amino]methyl]benzamide?
N-[4-[(dipropylamino)methyl]phenyl]-4-[[1H-imidazol-2-ylmethyl-[(5-methylpyrazin-2-yl)methyl]amino]methyl]benzamide has a molecular weight of 525.70 g/mol, XLogP of 5.58, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(dipropylamino)methyl]phenyl]-4-[[1H-imidazol-2-ylmethyl-[(5-methylpyrazin-2-yl)methyl]amino]methyl]benzamide is sourced from PubChem (CID 10369575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).