N,N'-bis(2-aminoethyl)-2-[(4-formylphenyl)methyl]propanediamide

C15H22N4O3 — CID 20700642

IUPACN,N'-bis(2-aminoethyl)-2-[(4-formylphenyl)methyl]propanediamide
SMILESNCCNC(=O)C(Cc1ccc(C=O)cc1)C(=O)NCCN
InChIInChI=1S/C15H22N4O3/c16-5-7-18-14(21)13(15(22)19-8-6-17)9-11-1-3-12(10-20)4-2-11/h1-4,10,13H,5-9,16-17H2,(H,18,21)(H,19,22)
InChIKeyPMRGQOGEAXBFAA-UHFFFAOYSA-N
MW306.37 g/mol
LogP-1.19
Rot. Bonds9

About N,N'-bis(2-aminoethyl)-2-[(4-formylphenyl)methyl]propanediamide

N,N'-bis(2-aminoethyl)-2-[(4-formylphenyl)methyl]propanediamide (PubChem CID 20700642) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is N,N'-bis(2-aminoethyl)-2-[(4-formylphenyl)methyl]propanediamide.

Molecular Properties

Compound NameN,N'-bis(2-aminoethyl)-2-[(4-formylphenyl)methyl]propanediamide
PubChem CID20700642
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC NameN,N'-bis(2-aminoethyl)-2-[(4-formylphenyl)methyl]propanediamide
SMILESNCCNC(=O)C(Cc1ccc(C=O)cc1)C(=O)NCCN
InChIInChI=1S/C15H22N4O3/c16-5-7-18-14(21)13(15(22)19-8-6-17)9-11-1-3-12(10-20)4-2-11/h1-4,10,13H,5-9,16-17H2,(H,18,21)(H,19,22)
InChIKeyPMRGQOGEAXBFAA-UHFFFAOYSA-N
XLogP-1.19
TPSA127.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 5-1.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis(2-aminoethyl)-2-[(4-formylphenyl)methyl]propanediamide?
The IUPAC name of N,N'-bis(2-aminoethyl)-2-[(4-formylphenyl)methyl]propanediamide (CID 20700642) is N,N'-bis(2-aminoethyl)-2-[(4-formylphenyl)methyl]propanediamide.
What is the SMILES notation for N,N'-bis(2-aminoethyl)-2-[(4-formylphenyl)methyl]propanediamide?
The canonical SMILES for N,N'-bis(2-aminoethyl)-2-[(4-formylphenyl)methyl]propanediamide is NCCNC(=O)C(Cc1ccc(C=O)cc1)C(=O)NCCN.
What is the InChIKey of N,N'-bis(2-aminoethyl)-2-[(4-formylphenyl)methyl]propanediamide?
The InChIKey is PMRGQOGEAXBFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3/c16-5-7-18-14(21)13(15(22)19-8-6-17)9-11-1-3-12(10-20)4-2-11/h1-4,10,13H,5-9,16-17H2,(H,18,21)(H,19,22).
What are the key properties of N,N'-bis(2-aminoethyl)-2-[(4-formylphenyl)methyl]propanediamide?
N,N'-bis(2-aminoethyl)-2-[(4-formylphenyl)methyl]propanediamide has a molecular weight of 306.37 g/mol, XLogP of -1.19, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2-aminoethyl)-2-[(4-formylphenyl)methyl]propanediamide is sourced from PubChem (CID 20700642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).