2-amino-1-N,4-N-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide

C28H29N7O2 — CID 24650

IUPAC2-amino-1-N,4-N-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide
SMILESCC1CN=C(c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(C5=NCC(C)N5)cc4)c(N)c3)cc2)N1
InChIInChI=1S/C28H29N7O2/c1-16-14-30-25(32-16)18-3-8-21(9-4-18)34-27(36)20-7-12-23(24(29)13-20)28(37)35-22-10-5-19(6-11-22)26-31-15-17(2)33-26/h3-13,16-17H,14-15,29H2,1-2H3,(H,30,32)(H,31,33)(H,34,36)(H,35,37)
InChIKeyVEWNADUEXBCCOQ-UHFFFAOYSA-N
MW495.59 g/mol
LogP3.25
Rot. Bonds6

About 2-amino-1-N,4-N-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide

2-amino-1-N,4-N-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide (PubChem CID 24650) has the molecular formula C28H29N7O2 and a molecular weight of 495.59 g/mol. Its IUPAC name is 2-amino-1-N,4-N-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name2-amino-1-N,4-N-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide
PubChem CID24650
Molecular FormulaC28H29N7O2
Molecular Weight495.59 g/mol
Exact Mass495.24
IUPAC Name2-amino-1-N,4-N-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide
SMILESCC1CN=C(c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(C5=NCC(C)N5)cc4)c(N)c3)cc2)N1
InChIInChI=1S/C28H29N7O2/c1-16-14-30-25(32-16)18-3-8-21(9-4-18)34-27(36)20-7-12-23(24(29)13-20)28(37)35-22-10-5-19(6-11-22)26-31-15-17(2)33-26/h3-13,16-17H,14-15,29H2,1-2H3,(H,30,32)(H,31,33)(H,34,36)(H,35,37)
InChIKeyVEWNADUEXBCCOQ-UHFFFAOYSA-N
XLogP3.25
TPSA133.00 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 53.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-N,4-N-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide?
The IUPAC name of 2-amino-1-N,4-N-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide (CID 24650) is 2-amino-1-N,4-N-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 2-amino-1-N,4-N-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide?
The canonical SMILES for 2-amino-1-N,4-N-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide is CC1CN=C(c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(C5=NCC(C)N5)cc4)c(N)c3)cc2)N1.
What is the InChIKey of 2-amino-1-N,4-N-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide?
The InChIKey is VEWNADUEXBCCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O2/c1-16-14-30-25(32-16)18-3-8-21(9-4-18)34-27(36)20-7-12-23(24(29)13-20)28(37)35-22-10-5-19(6-11-22)26-31-15-17(2)33-26/h3-13,16-17H,14-15,29H2,1-2H3,(H,30,32)(H,31,33)(H,34,36)(H,35,37).
What are the key properties of 2-amino-1-N,4-N-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide?
2-amino-1-N,4-N-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide has a molecular weight of 495.59 g/mol, XLogP of 3.25, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-N,4-N-bis[4-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 24650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).