2-anthracen-9-yl-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide;hydrochloride

C29H31ClN2O — CID 10161599

IUPAC2-anthracen-9-yl-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide;hydrochloride
SMILESCN(C(=O)Cc1c2ccccc2cc2ccccc12)C(CN1CCCC1)c1ccccc1.Cl
InChIInChI=1S/C29H30N2O.ClH/c1-30(28(21-31-17-9-10-18-31)22-11-3-2-4-12-22)29(32)20-27-25-15-7-5-13-23(25)19-24-14-6-8-16-26(24)27;/h2-8,11-16,19,28H,9-10,17-18,20-21H2,1H3;1H
InChIKeyQRMJNIXHKXULBD-UHFFFAOYSA-N
MW459.03 g/mol
LogP6.25
Rot. Bonds6

About 2-anthracen-9-yl-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide;hydrochloride

2-anthracen-9-yl-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide;hydrochloride (PubChem CID 10161599) has the molecular formula C29H31ClN2O and a molecular weight of 459.03 g/mol. Its IUPAC name is 2-anthracen-9-yl-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-anthracen-9-yl-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide;hydrochloride
PubChem CID10161599
Molecular FormulaC29H31ClN2O
Molecular Weight459.03 g/mol
Exact Mass458.21
IUPAC Name2-anthracen-9-yl-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide;hydrochloride
SMILESCN(C(=O)Cc1c2ccccc2cc2ccccc12)C(CN1CCCC1)c1ccccc1.Cl
InChIInChI=1S/C29H30N2O.ClH/c1-30(28(21-31-17-9-10-18-31)22-11-3-2-4-12-22)29(32)20-27-25-15-7-5-13-23(25)19-24-14-6-8-16-26(24)27;/h2-8,11-16,19,28H,9-10,17-18,20-21H2,1H3;1H
InChIKeyQRMJNIXHKXULBD-UHFFFAOYSA-N
XLogP6.25
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.03
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-phenyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 3298213
N-methyl-2-phenyl-N-[(1R)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 86268656
ethane;N-methyl-2-phenyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 91275660
N-methyl-2-phenyl-N-[(1S)-1-phenyl-2-piperidin-1-ylethyl]acetamide
CID 86268866
2-(4-aminophenyl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide;hydrochloride
CID 10452010
N-methyl-2-(3-methylphenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 118927562
2-(3,4-dimethylphenyl)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 138739466
[2-[2-[methyl-(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-2-oxoethyl]phenyl]methylcarbamic acid
CID 22253496
2-(1-benzofuran-4-yl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 15485674
2-[2-amino-4-(trifluoromethyl)phenyl]-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide;hydrochloride
CID 10343272
N-methyl-2-(4-nitrophenyl)-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 10109550
2-(1-benzofuran-4-yl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide;sulfane
CID 158181130

Frequently Asked Questions

What is the IUPAC name of 2-anthracen-9-yl-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide;hydrochloride?
The IUPAC name of 2-anthracen-9-yl-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide;hydrochloride (CID 10161599) is 2-anthracen-9-yl-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide;hydrochloride.
What is the SMILES notation for 2-anthracen-9-yl-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide;hydrochloride?
The canonical SMILES for 2-anthracen-9-yl-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide;hydrochloride is CN(C(=O)Cc1c2ccccc2cc2ccccc12)C(CN1CCCC1)c1ccccc1.Cl.
What is the InChIKey of 2-anthracen-9-yl-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide;hydrochloride?
The InChIKey is QRMJNIXHKXULBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O.ClH/c1-30(28(21-31-17-9-10-18-31)22-11-3-2-4-12-22)29(32)20-27-25-15-7-5-13-23(25)19-24-14-6-8-16-26(24)27;/h2-8,11-16,19,28H,9-10,17-18,20-21H2,1H3;1H.
What are the key properties of 2-anthracen-9-yl-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide;hydrochloride?
2-anthracen-9-yl-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide;hydrochloride has a molecular weight of 459.03 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anthracen-9-yl-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide;hydrochloride is sourced from PubChem (CID 10161599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).