1-N-[3-[[di(propan-2-yl)amino]methyl]phenyl]-4-N,4-N-bis(1H-imidazol-2-ylmethyl)benzene-1,4-dicarboxamide

C29H35N7O2 — CID 69105273

IUPAC1-N-[3-[[di(propan-2-yl)amino]methyl]phenyl]-4-N,4-N-bis(1H-imidazol-2-ylmethyl)benzene-1,4-dicarboxamide
SMILESCC(C)N(Cc1cccc(NC(=O)c2ccc(C(=O)N(Cc3ncc[nH]3)Cc3ncc[nH]3)cc2)c1)C(C)C
InChIInChI=1S/C29H35N7O2/c1-20(2)36(21(3)4)17-22-6-5-7-25(16-22)34-28(37)23-8-10-24(11-9-23)29(38)35(18-26-30-12-13-31-26)19-27-32-14-15-33-27/h5-16,20-21H,17-19H2,1-4H3,(H,30,31)(H,32,33)(H,34,37)
InChIKeyWRMIZGOENYGQFU-UHFFFAOYSA-N
MW513.65 g/mol
LogP4.85
Rot. Bonds11

About 1-N-[3-[[di(propan-2-yl)amino]methyl]phenyl]-4-N,4-N-bis(1H-imidazol-2-ylmethyl)benzene-1,4-dicarboxamide

1-N-[3-[[di(propan-2-yl)amino]methyl]phenyl]-4-N,4-N-bis(1H-imidazol-2-ylmethyl)benzene-1,4-dicarboxamide (PubChem CID 69105273) has the molecular formula C29H35N7O2 and a molecular weight of 513.65 g/mol. Its IUPAC name is 1-N-[3-[[di(propan-2-yl)amino]methyl]phenyl]-4-N,4-N-bis(1H-imidazol-2-ylmethyl)benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-[3-[[di(propan-2-yl)amino]methyl]phenyl]-4-N,4-N-bis(1H-imidazol-2-ylmethyl)benzene-1,4-dicarboxamide
PubChem CID69105273
Molecular FormulaC29H35N7O2
Molecular Weight513.65 g/mol
Exact Mass513.29
IUPAC Name1-N-[3-[[di(propan-2-yl)amino]methyl]phenyl]-4-N,4-N-bis(1H-imidazol-2-ylmethyl)benzene-1,4-dicarboxamide
SMILESCC(C)N(Cc1cccc(NC(=O)c2ccc(C(=O)N(Cc3ncc[nH]3)Cc3ncc[nH]3)cc2)c1)C(C)C
InChIInChI=1S/C29H35N7O2/c1-20(2)36(21(3)4)17-22-6-5-7-25(16-22)34-28(37)23-8-10-24(11-9-23)29(38)35(18-26-30-12-13-31-26)19-27-32-14-15-33-27/h5-16,20-21H,17-19H2,1-4H3,(H,30,31)(H,32,33)(H,34,37)
InChIKeyWRMIZGOENYGQFU-UHFFFAOYSA-N
XLogP4.85
TPSA110.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.65
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-N-[3-[[di(propan-2-yl)amino]methyl]phenyl]-4-N,4-N-bis(1H-imidazol-2-ylmethyl)benzene-1,4-dicarboxamide?
The IUPAC name of 1-N-[3-[[di(propan-2-yl)amino]methyl]phenyl]-4-N,4-N-bis(1H-imidazol-2-ylmethyl)benzene-1,4-dicarboxamide (CID 69105273) is 1-N-[3-[[di(propan-2-yl)amino]methyl]phenyl]-4-N,4-N-bis(1H-imidazol-2-ylmethyl)benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N-[3-[[di(propan-2-yl)amino]methyl]phenyl]-4-N,4-N-bis(1H-imidazol-2-ylmethyl)benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N-[3-[[di(propan-2-yl)amino]methyl]phenyl]-4-N,4-N-bis(1H-imidazol-2-ylmethyl)benzene-1,4-dicarboxamide is CC(C)N(Cc1cccc(NC(=O)c2ccc(C(=O)N(Cc3ncc[nH]3)Cc3ncc[nH]3)cc2)c1)C(C)C.
What is the InChIKey of 1-N-[3-[[di(propan-2-yl)amino]methyl]phenyl]-4-N,4-N-bis(1H-imidazol-2-ylmethyl)benzene-1,4-dicarboxamide?
The InChIKey is WRMIZGOENYGQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O2/c1-20(2)36(21(3)4)17-22-6-5-7-25(16-22)34-28(37)23-8-10-24(11-9-23)29(38)35(18-26-30-12-13-31-26)19-27-32-14-15-33-27/h5-16,20-21H,17-19H2,1-4H3,(H,30,31)(H,32,33)(H,34,37).
What are the key properties of 1-N-[3-[[di(propan-2-yl)amino]methyl]phenyl]-4-N,4-N-bis(1H-imidazol-2-ylmethyl)benzene-1,4-dicarboxamide?
1-N-[3-[[di(propan-2-yl)amino]methyl]phenyl]-4-N,4-N-bis(1H-imidazol-2-ylmethyl)benzene-1,4-dicarboxamide has a molecular weight of 513.65 g/mol, XLogP of 4.85, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-[[di(propan-2-yl)amino]methyl]phenyl]-4-N,4-N-bis(1H-imidazol-2-ylmethyl)benzene-1,4-dicarboxamide is sourced from PubChem (CID 69105273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).