3,4-dichloro-N-methyl-N-[(2R,3R)-3-pyrrolidin-1-yl-1,2,3,4-tetrahydroanthracen-2-yl]benzamide

C26H26Cl2N2O — CID 15697309

IUPAC3,4-dichloro-N-methyl-N-[(2R,3R)-3-pyrrolidin-1-yl-1,2,3,4-tetrahydroanthracen-2-yl]benzamide
SMILESCN(C(=O)c1ccc(Cl)c(Cl)c1)[C@@H]1Cc2cc3ccccc3cc2C[C@H]1N1CCCC1
InChIInChI=1S/C26H26Cl2N2O/c1-29(26(31)19-8-9-22(27)23(28)14-19)24-15-20-12-17-6-2-3-7-18(17)13-21(20)16-25(24)30-10-4-5-11-30/h2-3,6-9,12-14,24-25H,4-5,10-11,15-16H2,1H3/t24-,25-/m1/s1
InChIKeyQCOUBEHUFLAGAM-JWQCQUIFSA-N
MW453.41 g/mol
LogP5.85
Rot. Bonds3

About 3,4-dichloro-N-methyl-N-[(2R,3R)-3-pyrrolidin-1-yl-1,2,3,4-tetrahydroanthracen-2-yl]benzamide

3,4-dichloro-N-methyl-N-[(2R,3R)-3-pyrrolidin-1-yl-1,2,3,4-tetrahydroanthracen-2-yl]benzamide (PubChem CID 15697309) has the molecular formula C26H26Cl2N2O and a molecular weight of 453.41 g/mol. Its IUPAC name is 3,4-dichloro-N-methyl-N-[(2R,3R)-3-pyrrolidin-1-yl-1,2,3,4-tetrahydroanthracen-2-yl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-methyl-N-[(2R,3R)-3-pyrrolidin-1-yl-1,2,3,4-tetrahydroanthracen-2-yl]benzamide
PubChem CID15697309
Molecular FormulaC26H26Cl2N2O
Molecular Weight453.41 g/mol
Exact Mass452.14
IUPAC Name3,4-dichloro-N-methyl-N-[(2R,3R)-3-pyrrolidin-1-yl-1,2,3,4-tetrahydroanthracen-2-yl]benzamide
SMILESCN(C(=O)c1ccc(Cl)c(Cl)c1)[C@@H]1Cc2cc3ccccc3cc2C[C@H]1N1CCCC1
InChIInChI=1S/C26H26Cl2N2O/c1-29(26(31)19-8-9-22(27)23(28)14-19)24-15-20-12-17-6-2-3-7-18(17)13-21(20)16-25(24)30-10-4-5-11-30/h2-3,6-9,12-14,24-25H,4-5,10-11,15-16H2,1H3/t24-,25-/m1/s1
InChIKeyQCOUBEHUFLAGAM-JWQCQUIFSA-N
XLogP5.85
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.41
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-methyl-N-[(2R,3R)-3-pyrrolidin-1-yl-1,2,3,4-tetrahydroanthracen-2-yl]benzamide?
The IUPAC name of 3,4-dichloro-N-methyl-N-[(2R,3R)-3-pyrrolidin-1-yl-1,2,3,4-tetrahydroanthracen-2-yl]benzamide (CID 15697309) is 3,4-dichloro-N-methyl-N-[(2R,3R)-3-pyrrolidin-1-yl-1,2,3,4-tetrahydroanthracen-2-yl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-methyl-N-[(2R,3R)-3-pyrrolidin-1-yl-1,2,3,4-tetrahydroanthracen-2-yl]benzamide?
The canonical SMILES for 3,4-dichloro-N-methyl-N-[(2R,3R)-3-pyrrolidin-1-yl-1,2,3,4-tetrahydroanthracen-2-yl]benzamide is CN(C(=O)c1ccc(Cl)c(Cl)c1)[C@@H]1Cc2cc3ccccc3cc2C[C@H]1N1CCCC1.
What is the InChIKey of 3,4-dichloro-N-methyl-N-[(2R,3R)-3-pyrrolidin-1-yl-1,2,3,4-tetrahydroanthracen-2-yl]benzamide?
The InChIKey is QCOUBEHUFLAGAM-JWQCQUIFSA-N. The full InChI is InChI=1S/C26H26Cl2N2O/c1-29(26(31)19-8-9-22(27)23(28)14-19)24-15-20-12-17-6-2-3-7-18(17)13-21(20)16-25(24)30-10-4-5-11-30/h2-3,6-9,12-14,24-25H,4-5,10-11,15-16H2,1H3/t24-,25-/m1/s1.
What are the key properties of 3,4-dichloro-N-methyl-N-[(2R,3R)-3-pyrrolidin-1-yl-1,2,3,4-tetrahydroanthracen-2-yl]benzamide?
3,4-dichloro-N-methyl-N-[(2R,3R)-3-pyrrolidin-1-yl-1,2,3,4-tetrahydroanthracen-2-yl]benzamide has a molecular weight of 453.41 g/mol, XLogP of 5.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-methyl-N-[(2R,3R)-3-pyrrolidin-1-yl-1,2,3,4-tetrahydroanthracen-2-yl]benzamide is sourced from PubChem (CID 15697309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).