3-[bis(3-methylbutyl)amino]-1-[5-[3-[bis(3-methylbutyl)amino]-2,2-dimethylpropanoyl]anthracen-1-yl]-2,2-dimethylpropan-1-one

C44H68N2O2 — CID 54115620

IUPAC3-[bis(3-methylbutyl)amino]-1-[5-[3-[bis(3-methylbutyl)amino]-2,2-dimethylpropanoyl]anthracen-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)CCN(CCC(C)C)CC(C)(C)C(=O)c1cccc2cc3c(C(=O)C(C)(C)CN(CCC(C)C)CCC(C)C)cccc3cc12
InChIInChI=1S/C44H68N2O2/c1-31(2)19-23-45(24-20-32(3)4)29-43(9,10)41(47)37-17-13-15-35-28-40-36(27-39(35)37)16-14-18-38(40)42(48)44(11,12)30-46(25-21-33(5)6)26-22-34(7)8/h13-18,27-28,31-34H,19-26,29-30H2,1-12H3
InChIKeyNKDGSOPFYRDAJO-UHFFFAOYSA-N
MW657.04 g/mol
LogP11.20
Rot. Bonds20

About 3-[bis(3-methylbutyl)amino]-1-[5-[3-[bis(3-methylbutyl)amino]-2,2-dimethylpropanoyl]anthracen-1-yl]-2,2-dimethylpropan-1-one

3-[bis(3-methylbutyl)amino]-1-[5-[3-[bis(3-methylbutyl)amino]-2,2-dimethylpropanoyl]anthracen-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 54115620) has the molecular formula C44H68N2O2 and a molecular weight of 657.04 g/mol. Its IUPAC name is 3-[bis(3-methylbutyl)amino]-1-[5-[3-[bis(3-methylbutyl)amino]-2,2-dimethylpropanoyl]anthracen-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name3-[bis(3-methylbutyl)amino]-1-[5-[3-[bis(3-methylbutyl)amino]-2,2-dimethylpropanoyl]anthracen-1-yl]-2,2-dimethylpropan-1-one
PubChem CID54115620
Molecular FormulaC44H68N2O2
Molecular Weight657.04 g/mol
Exact Mass656.53
IUPAC Name3-[bis(3-methylbutyl)amino]-1-[5-[3-[bis(3-methylbutyl)amino]-2,2-dimethylpropanoyl]anthracen-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)CCN(CCC(C)C)CC(C)(C)C(=O)c1cccc2cc3c(C(=O)C(C)(C)CN(CCC(C)C)CCC(C)C)cccc3cc12
InChIInChI=1S/C44H68N2O2/c1-31(2)19-23-45(24-20-32(3)4)29-43(9,10)41(47)37-17-13-15-35-28-40-36(27-39(35)37)16-14-18-38(40)42(48)44(11,12)30-46(25-21-33(5)6)26-22-34(7)8/h13-18,27-28,31-34H,19-26,29-30H2,1-12H3
InChIKeyNKDGSOPFYRDAJO-UHFFFAOYSA-N
XLogP11.20
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.04
LogP ≤ 511.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Trimethyl-(3-naphthalen-1-yl-3-oxopropyl)azanium
CID 1518
ZM-39923
CID 3797
ZM 39923-hydrochloride
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2-(alpha-Naphthoyl)ethyltrimethylammonium iodide
CID 11957648
1(2H)-Naphthalenone, 3,4-dihydro-2-((dimethylamino)methyl)-
CID 23812
2-(4-Benzylpiperidin-1-yl)-1-naphthalen-2-ylethanone;hydrochloride
CID 14280721
Dexnafenodone
CID 65834
3,4-Dihydro-2-(1-piperidinylmethyl)-1(2H)-naphthalenone
CID 20830
3-(Dimethylamino)-1-(naphthalen-1-yl)propan-1-one hydrochloride
CID 24181903
1-(2-Naphthyl)-2-(1-piperidinyl)-1-propanone hydrochloride
CID 2845132
2-[1-(4-tert-Butyl-benzyl)-piperidin-4-yl]-3,4-dihydro-2H-naphthalen-1-one
CID 10045023
2-(4-Benzyl-piperidin-1-ylmethyl)-3,4-dihydro-2H-naphthalen-1-one
CID 11234042

Frequently Asked Questions

What is the IUPAC name of 3-[bis(3-methylbutyl)amino]-1-[5-[3-[bis(3-methylbutyl)amino]-2,2-dimethylpropanoyl]anthracen-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 3-[bis(3-methylbutyl)amino]-1-[5-[3-[bis(3-methylbutyl)amino]-2,2-dimethylpropanoyl]anthracen-1-yl]-2,2-dimethylpropan-1-one (CID 54115620) is 3-[bis(3-methylbutyl)amino]-1-[5-[3-[bis(3-methylbutyl)amino]-2,2-dimethylpropanoyl]anthracen-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 3-[bis(3-methylbutyl)amino]-1-[5-[3-[bis(3-methylbutyl)amino]-2,2-dimethylpropanoyl]anthracen-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 3-[bis(3-methylbutyl)amino]-1-[5-[3-[bis(3-methylbutyl)amino]-2,2-dimethylpropanoyl]anthracen-1-yl]-2,2-dimethylpropan-1-one is CC(C)CCN(CCC(C)C)CC(C)(C)C(=O)c1cccc2cc3c(C(=O)C(C)(C)CN(CCC(C)C)CCC(C)C)cccc3cc12.
What is the InChIKey of 3-[bis(3-methylbutyl)amino]-1-[5-[3-[bis(3-methylbutyl)amino]-2,2-dimethylpropanoyl]anthracen-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is NKDGSOPFYRDAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H68N2O2/c1-31(2)19-23-45(24-20-32(3)4)29-43(9,10)41(47)37-17-13-15-35-28-40-36(27-39(35)37)16-14-18-38(40)42(48)44(11,12)30-46(25-21-33(5)6)26-22-34(7)8/h13-18,27-28,31-34H,19-26,29-30H2,1-12H3.
What are the key properties of 3-[bis(3-methylbutyl)amino]-1-[5-[3-[bis(3-methylbutyl)amino]-2,2-dimethylpropanoyl]anthracen-1-yl]-2,2-dimethylpropan-1-one?
3-[bis(3-methylbutyl)amino]-1-[5-[3-[bis(3-methylbutyl)amino]-2,2-dimethylpropanoyl]anthracen-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 657.04 g/mol, XLogP of 11.20, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(3-methylbutyl)amino]-1-[5-[3-[bis(3-methylbutyl)amino]-2,2-dimethylpropanoyl]anthracen-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 54115620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).