N-[3-[[2-[3-[2-(anthracen-9-ylmethylamino)-2-oxoethyl]phenyl]acetyl]amino]propyl]anthracene-9-carboxamide

C43H37N3O3 — CID 101355576

IUPACN-[3-[[2-[3-[2-(anthracen-9-ylmethylamino)-2-oxoethyl]phenyl]acetyl]amino]propyl]anthracene-9-carboxamide
SMILESO=C(Cc1cccc(CC(=O)NCc2c3ccccc3cc3ccccc23)c1)NCCCNC(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C43H37N3O3/c47-40(44-21-10-22-45-43(49)42-37-19-7-3-15-33(37)27-34-16-4-8-20-38(34)42)24-29-11-9-12-30(23-29)25-41(48)46-28-39-35-17-5-1-13-31(35)26-32-14-2-6-18-36(32)39/h1-9,11-20,23,26-27H,10,21-22,24-25,28H2,(H,44,47)(H,45,49)(H,46,48)
InChIKeyPSUKRIYHXZBUHT-UHFFFAOYSA-N
MW643.79 g/mol
LogP7.64
Rot. Bonds11

About N-[3-[[2-[3-[2-(anthracen-9-ylmethylamino)-2-oxoethyl]phenyl]acetyl]amino]propyl]anthracene-9-carboxamide

N-[3-[[2-[3-[2-(anthracen-9-ylmethylamino)-2-oxoethyl]phenyl]acetyl]amino]propyl]anthracene-9-carboxamide (PubChem CID 101355576) has the molecular formula C43H37N3O3 and a molecular weight of 643.79 g/mol. Its IUPAC name is N-[3-[[2-[3-[2-(anthracen-9-ylmethylamino)-2-oxoethyl]phenyl]acetyl]amino]propyl]anthracene-9-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-[3-[2-(anthracen-9-ylmethylamino)-2-oxoethyl]phenyl]acetyl]amino]propyl]anthracene-9-carboxamide
PubChem CID101355576
Molecular FormulaC43H37N3O3
Molecular Weight643.79 g/mol
Exact Mass643.28
IUPAC NameN-[3-[[2-[3-[2-(anthracen-9-ylmethylamino)-2-oxoethyl]phenyl]acetyl]amino]propyl]anthracene-9-carboxamide
SMILESO=C(Cc1cccc(CC(=O)NCc2c3ccccc3cc3ccccc23)c1)NCCCNC(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C43H37N3O3/c47-40(44-21-10-22-45-43(49)42-37-19-7-3-15-33(37)27-34-16-4-8-20-38(34)42)24-29-11-9-12-30(23-29)25-41(48)46-28-39-35-17-5-1-13-31(35)26-32-14-2-6-18-36(32)39/h1-9,11-20,23,26-27H,10,21-22,24-25,28H2,(H,44,47)(H,45,49)(H,46,48)
InChIKeyPSUKRIYHXZBUHT-UHFFFAOYSA-N
XLogP7.64
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.79
LogP ≤ 57.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[3-[[2-[3-[2-(anthracen-9-ylmethylamino)-2-oxoethyl]phenyl]acetyl]amino]propyl]anthracene-9-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[11-(anthracene-9-carbonylamino)undecyl]anthracene-9-carboxamide
CID 137492006
N,N'-bis(anthracen-9-ylmethyl)hexanediamide
CID 101246175
2-naphthalen-1-yl-N-(3-phenylpropyl)acetamide
CID 4807047
N-butyl-2-naphthalen-1-ylacetamide
CID 56993604
N-(3-bromopropyl)-2-naphthalen-1-ylacetamide
CID 43246333
2-(anthracene-9-carbonylamino)ethyl-triethylazanium
CID 118566323
N-[2-[bis(2-aminoethyl)amino]ethyl]anthracene-9-carboxamide
CID 102471528
N-(4-aminobutyl)-2-naphthalen-1-ylacetamide
CID 14751500
2-naphthalen-1-yl-N-octadecylacetamide
CID 71334923
N-(5-chloropentyl)-2-naphthalen-1-ylacetamide
CID 107321302
N-[3-[5-(4-aminobutylamino)pentylamino]propyl]-2-naphthalen-1-ylacetamide
CID 10000946
2-[(2-naphthalen-1-ylacetyl)amino]ethylazanium
CID 3827956

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[3-[2-(anthracen-9-ylmethylamino)-2-oxoethyl]phenyl]acetyl]amino]propyl]anthracene-9-carboxamide?
The IUPAC name of N-[3-[[2-[3-[2-(anthracen-9-ylmethylamino)-2-oxoethyl]phenyl]acetyl]amino]propyl]anthracene-9-carboxamide (CID 101355576) is N-[3-[[2-[3-[2-(anthracen-9-ylmethylamino)-2-oxoethyl]phenyl]acetyl]amino]propyl]anthracene-9-carboxamide.
What is the SMILES notation for N-[3-[[2-[3-[2-(anthracen-9-ylmethylamino)-2-oxoethyl]phenyl]acetyl]amino]propyl]anthracene-9-carboxamide?
The canonical SMILES for N-[3-[[2-[3-[2-(anthracen-9-ylmethylamino)-2-oxoethyl]phenyl]acetyl]amino]propyl]anthracene-9-carboxamide is O=C(Cc1cccc(CC(=O)NCc2c3ccccc3cc3ccccc23)c1)NCCCNC(=O)c1c2ccccc2cc2ccccc12.
What is the InChIKey of N-[3-[[2-[3-[2-(anthracen-9-ylmethylamino)-2-oxoethyl]phenyl]acetyl]amino]propyl]anthracene-9-carboxamide?
The InChIKey is PSUKRIYHXZBUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H37N3O3/c47-40(44-21-10-22-45-43(49)42-37-19-7-3-15-33(37)27-34-16-4-8-20-38(34)42)24-29-11-9-12-30(23-29)25-41(48)46-28-39-35-17-5-1-13-31(35)26-32-14-2-6-18-36(32)39/h1-9,11-20,23,26-27H,10,21-22,24-25,28H2,(H,44,47)(H,45,49)(H,46,48).
What are the key properties of N-[3-[[2-[3-[2-(anthracen-9-ylmethylamino)-2-oxoethyl]phenyl]acetyl]amino]propyl]anthracene-9-carboxamide?
N-[3-[[2-[3-[2-(anthracen-9-ylmethylamino)-2-oxoethyl]phenyl]acetyl]amino]propyl]anthracene-9-carboxamide has a molecular weight of 643.79 g/mol, XLogP of 7.64, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[3-[2-(anthracen-9-ylmethylamino)-2-oxoethyl]phenyl]acetyl]amino]propyl]anthracene-9-carboxamide is sourced from PubChem (CID 101355576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).