N-[2-[bis(2-aminoethyl)amino]ethyl]anthracene-9-carboxamide

C21H26N4O — CID 102471528

IUPACN-[2-[bis(2-aminoethyl)amino]ethyl]anthracene-9-carboxamide
SMILESNCCN(CCN)CCNC(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C21H26N4O/c22-9-12-25(13-10-23)14-11-24-21(26)20-18-7-3-1-5-16(18)15-17-6-2-4-8-19(17)20/h1-8,15H,9-14,22-23H2,(H,24,26)
InChIKeyOBLNKVLSAOVYHF-UHFFFAOYSA-N
MW350.47 g/mol
LogP1.94
Rot. Bonds8

About N-[2-[bis(2-aminoethyl)amino]ethyl]anthracene-9-carboxamide

N-[2-[bis(2-aminoethyl)amino]ethyl]anthracene-9-carboxamide (PubChem CID 102471528) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is N-[2-[bis(2-aminoethyl)amino]ethyl]anthracene-9-carboxamide.

Molecular Properties

Compound NameN-[2-[bis(2-aminoethyl)amino]ethyl]anthracene-9-carboxamide
PubChem CID102471528
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC NameN-[2-[bis(2-aminoethyl)amino]ethyl]anthracene-9-carboxamide
SMILESNCCN(CCN)CCNC(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C21H26N4O/c22-9-12-25(13-10-23)14-11-24-21(26)20-18-7-3-1-5-16(18)15-17-6-2-4-8-19(17)20/h1-8,15H,9-14,22-23H2,(H,24,26)
InChIKeyOBLNKVLSAOVYHF-UHFFFAOYSA-N
XLogP1.94
TPSA84.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[bis(2-aminoethyl)amino]ethyl]anthracene-9-carboxamide?
The IUPAC name of N-[2-[bis(2-aminoethyl)amino]ethyl]anthracene-9-carboxamide (CID 102471528) is N-[2-[bis(2-aminoethyl)amino]ethyl]anthracene-9-carboxamide.
What is the SMILES notation for N-[2-[bis(2-aminoethyl)amino]ethyl]anthracene-9-carboxamide?
The canonical SMILES for N-[2-[bis(2-aminoethyl)amino]ethyl]anthracene-9-carboxamide is NCCN(CCN)CCNC(=O)c1c2ccccc2cc2ccccc12.
What is the InChIKey of N-[2-[bis(2-aminoethyl)amino]ethyl]anthracene-9-carboxamide?
The InChIKey is OBLNKVLSAOVYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c22-9-12-25(13-10-23)14-11-24-21(26)20-18-7-3-1-5-16(18)15-17-6-2-4-8-19(17)20/h1-8,15H,9-14,22-23H2,(H,24,26).
What are the key properties of N-[2-[bis(2-aminoethyl)amino]ethyl]anthracene-9-carboxamide?
N-[2-[bis(2-aminoethyl)amino]ethyl]anthracene-9-carboxamide has a molecular weight of 350.47 g/mol, XLogP of 1.94, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis(2-aminoethyl)amino]ethyl]anthracene-9-carboxamide is sourced from PubChem (CID 102471528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).