1-N-[4-(aminomethyl)phenyl]-4-N-[4-(2,5-dihydro-1H-pyrrol-3-yl)phenyl]benzene-1,4-dicarboxamide

C25H24N4O2 — CID 166477004

IUPAC1-N-[4-(aminomethyl)phenyl]-4-N-[4-(2,5-dihydro-1H-pyrrol-3-yl)phenyl]benzene-1,4-dicarboxamide
SMILESNCc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C4=CCNC4)cc3)cc2)cc1
InChIInChI=1S/C25H24N4O2/c26-15-17-1-9-22(10-2-17)28-24(30)19-3-5-20(6-4-19)25(31)29-23-11-7-18(8-12-23)21-13-14-27-16-21/h1-13,27H,14-16,26H2,(H,28,30)(H,29,31)
InChIKeyFDILLTOYCBMBJK-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.64
Rot. Bonds6

About 1-N-[4-(aminomethyl)phenyl]-4-N-[4-(2,5-dihydro-1H-pyrrol-3-yl)phenyl]benzene-1,4-dicarboxamide

1-N-[4-(aminomethyl)phenyl]-4-N-[4-(2,5-dihydro-1H-pyrrol-3-yl)phenyl]benzene-1,4-dicarboxamide (PubChem CID 166477004) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 1-N-[4-(aminomethyl)phenyl]-4-N-[4-(2,5-dihydro-1H-pyrrol-3-yl)phenyl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-[4-(aminomethyl)phenyl]-4-N-[4-(2,5-dihydro-1H-pyrrol-3-yl)phenyl]benzene-1,4-dicarboxamide
PubChem CID166477004
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Name1-N-[4-(aminomethyl)phenyl]-4-N-[4-(2,5-dihydro-1H-pyrrol-3-yl)phenyl]benzene-1,4-dicarboxamide
SMILESNCc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C4=CCNC4)cc3)cc2)cc1
InChIInChI=1S/C25H24N4O2/c26-15-17-1-9-22(10-2-17)28-24(30)19-3-5-20(6-4-19)25(31)29-23-11-7-18(8-12-23)21-13-14-27-16-21/h1-13,27H,14-16,26H2,(H,28,30)(H,29,31)
InChIKeyFDILLTOYCBMBJK-UHFFFAOYSA-N
XLogP3.64
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(aminomethyl)phenyl]-4-N-[4-(2,5-dihydro-1H-pyrrol-3-yl)phenyl]benzene-1,4-dicarboxamide?
The IUPAC name of 1-N-[4-(aminomethyl)phenyl]-4-N-[4-(2,5-dihydro-1H-pyrrol-3-yl)phenyl]benzene-1,4-dicarboxamide (CID 166477004) is 1-N-[4-(aminomethyl)phenyl]-4-N-[4-(2,5-dihydro-1H-pyrrol-3-yl)phenyl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N-[4-(aminomethyl)phenyl]-4-N-[4-(2,5-dihydro-1H-pyrrol-3-yl)phenyl]benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N-[4-(aminomethyl)phenyl]-4-N-[4-(2,5-dihydro-1H-pyrrol-3-yl)phenyl]benzene-1,4-dicarboxamide is NCc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C4=CCNC4)cc3)cc2)cc1.
What is the InChIKey of 1-N-[4-(aminomethyl)phenyl]-4-N-[4-(2,5-dihydro-1H-pyrrol-3-yl)phenyl]benzene-1,4-dicarboxamide?
The InChIKey is FDILLTOYCBMBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2/c26-15-17-1-9-22(10-2-17)28-24(30)19-3-5-20(6-4-19)25(31)29-23-11-7-18(8-12-23)21-13-14-27-16-21/h1-13,27H,14-16,26H2,(H,28,30)(H,29,31).
What are the key properties of 1-N-[4-(aminomethyl)phenyl]-4-N-[4-(2,5-dihydro-1H-pyrrol-3-yl)phenyl]benzene-1,4-dicarboxamide?
1-N-[4-(aminomethyl)phenyl]-4-N-[4-(2,5-dihydro-1H-pyrrol-3-yl)phenyl]benzene-1,4-dicarboxamide has a molecular weight of 412.49 g/mol, XLogP of 3.64, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-(aminomethyl)phenyl]-4-N-[4-(2,5-dihydro-1H-pyrrol-3-yl)phenyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 166477004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).