1-N-[4-(2-aminoethyl)phenyl]-4-N-[4-[2-(diformylamino)ethyl]phenyl]benzene-1,4-dicarboxamide

C26H26N4O4 — CID 169262539

IUPAC1-N-[4-(2-aminoethyl)phenyl]-4-N-[4-[2-(diformylamino)ethyl]phenyl]benzene-1,4-dicarboxamide
SMILESNCCc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(CCN(C=O)C=O)cc3)cc2)cc1
InChIInChI=1S/C26H26N4O4/c27-15-13-19-1-9-23(10-2-19)28-25(33)21-5-7-22(8-6-21)26(34)29-24-11-3-20(4-12-24)14-16-30(17-31)18-32/h1-12,17-18H,13-16,27H2,(H,28,33)(H,29,34)
InChIKeyYDUCBTRGBDWXAM-UHFFFAOYSA-N
MW458.52 g/mol
LogP2.85
Rot. Bonds11

About 1-N-[4-(2-aminoethyl)phenyl]-4-N-[4-[2-(diformylamino)ethyl]phenyl]benzene-1,4-dicarboxamide

1-N-[4-(2-aminoethyl)phenyl]-4-N-[4-[2-(diformylamino)ethyl]phenyl]benzene-1,4-dicarboxamide (PubChem CID 169262539) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is 1-N-[4-(2-aminoethyl)phenyl]-4-N-[4-[2-(diformylamino)ethyl]phenyl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-[4-(2-aminoethyl)phenyl]-4-N-[4-[2-(diformylamino)ethyl]phenyl]benzene-1,4-dicarboxamide
PubChem CID169262539
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name1-N-[4-(2-aminoethyl)phenyl]-4-N-[4-[2-(diformylamino)ethyl]phenyl]benzene-1,4-dicarboxamide
SMILESNCCc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(CCN(C=O)C=O)cc3)cc2)cc1
InChIInChI=1S/C26H26N4O4/c27-15-13-19-1-9-23(10-2-19)28-25(33)21-5-7-22(8-6-21)26(34)29-24-11-3-20(4-12-24)14-16-30(17-31)18-32/h1-12,17-18H,13-16,27H2,(H,28,33)(H,29,34)
InChIKeyYDUCBTRGBDWXAM-UHFFFAOYSA-N
XLogP2.85
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-aminoethyl)phenyl]-4-methylbenzamide
CID 28754500
4-N-[4-(2-aminoethyl)phenyl]-1-N-[2-(4-aminophenyl)ethyl]benzene-1,4-dicarboxamide
CID 170362896
4-(aminomethyl)-N-(4-aminophenyl)benzamide
CID 90103909
N-[4-(2-aminoethyl)phenyl]-2-hydroxybenzamide
CID 62303022
N-[4-(2-aminoethyl)phenyl]-4-(2,5-dihydro-1H-pyrrol-3-yl)benzamide
CID 165118789
4-(2-aminoethyl)-N-(2,1,3-benzoxadiazol-5-yl)benzamide
CID 172894686
N-[4-(2-aminoethyl)phenyl]-2-methylbenzamide
CID 28754496
4-(2-aminoethyl)-N-cyanobenzamide
CID 79194320
N-[4-(2-aminoethyl)phenyl]-5-fluoropyridine-3-carboxamide
CID 104785334
4-amino-N-(4-aminophenyl)benzamide;ethanamine
CID 19078068
4-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]benzamide
CID 43707293
4-(aminomethyl)-N-(4-ethenylphenyl)benzamide
CID 166434633

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(2-aminoethyl)phenyl]-4-N-[4-[2-(diformylamino)ethyl]phenyl]benzene-1,4-dicarboxamide?
The IUPAC name of 1-N-[4-(2-aminoethyl)phenyl]-4-N-[4-[2-(diformylamino)ethyl]phenyl]benzene-1,4-dicarboxamide (CID 169262539) is 1-N-[4-(2-aminoethyl)phenyl]-4-N-[4-[2-(diformylamino)ethyl]phenyl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N-[4-(2-aminoethyl)phenyl]-4-N-[4-[2-(diformylamino)ethyl]phenyl]benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N-[4-(2-aminoethyl)phenyl]-4-N-[4-[2-(diformylamino)ethyl]phenyl]benzene-1,4-dicarboxamide is NCCc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(CCN(C=O)C=O)cc3)cc2)cc1.
What is the InChIKey of 1-N-[4-(2-aminoethyl)phenyl]-4-N-[4-[2-(diformylamino)ethyl]phenyl]benzene-1,4-dicarboxamide?
The InChIKey is YDUCBTRGBDWXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4/c27-15-13-19-1-9-23(10-2-19)28-25(33)21-5-7-22(8-6-21)26(34)29-24-11-3-20(4-12-24)14-16-30(17-31)18-32/h1-12,17-18H,13-16,27H2,(H,28,33)(H,29,34).
What are the key properties of 1-N-[4-(2-aminoethyl)phenyl]-4-N-[4-[2-(diformylamino)ethyl]phenyl]benzene-1,4-dicarboxamide?
1-N-[4-(2-aminoethyl)phenyl]-4-N-[4-[2-(diformylamino)ethyl]phenyl]benzene-1,4-dicarboxamide has a molecular weight of 458.52 g/mol, XLogP of 2.85, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-(2-aminoethyl)phenyl]-4-N-[4-[2-(diformylamino)ethyl]phenyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 169262539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).