1-[4-[(3R,4R)-4-methyl-1-[2-(4-methylphenyl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone

C21H33N3O — CID 98775174

IUPAC1-[4-[(3R,4R)-4-methyl-1-[2-(4-methylphenyl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN([C@H]2CN(CCc3ccc(C)cc3)C[C@H]2C)CC1
InChIInChI=1S/C21H33N3O/c1-17-5-7-20(8-6-17)9-12-22-15-18(2)21(16-22)24-11-4-10-23(13-14-24)19(3)25/h5-8,18,21H,4,9-16H2,1-3H3/t18-,21+/m1/s1
InChIKeyOSCGKXKDLKFIDO-NQIIRXRSSA-N
MW343.51 g/mol
LogP2.41
Rot. Bonds4

About 1-[4-[(3R,4R)-4-methyl-1-[2-(4-methylphenyl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone

1-[4-[(3R,4R)-4-methyl-1-[2-(4-methylphenyl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone (PubChem CID 98775174) has the molecular formula C21H33N3O and a molecular weight of 343.51 g/mol. Its IUPAC name is 1-[4-[(3R,4R)-4-methyl-1-[2-(4-methylphenyl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3R,4R)-4-methyl-1-[2-(4-methylphenyl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
PubChem CID98775174
Molecular FormulaC21H33N3O
Molecular Weight343.51 g/mol
Exact Mass343.26
IUPAC Name1-[4-[(3R,4R)-4-methyl-1-[2-(4-methylphenyl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN([C@H]2CN(CCc3ccc(C)cc3)C[C@H]2C)CC1
InChIInChI=1S/C21H33N3O/c1-17-5-7-20(8-6-17)9-12-22-15-18(2)21(16-22)24-11-4-10-23(13-14-24)19(3)25/h5-8,18,21H,4,9-16H2,1-3H3/t18-,21+/m1/s1
InChIKeyOSCGKXKDLKFIDO-NQIIRXRSSA-N
XLogP2.41
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(3S,4R)-4-methyl-1-(2-phenylethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 129462097
1-[4-[4-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
CID 71872002
1-[4-[(3S,4S)-4-methyl-1-(2-thiophen-2-ylethyl)pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
CID 100870928
1-[4-[4-methyl-1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
CID 71927769
N-[2-[(3S,4R)-3-(4-acetyl-1,4-diazepan-1-yl)-4-methylpyrrolidin-1-yl]ethyl]methanesulfonamide
CID 129490348
1-[4-[(3R,4S)-4-methyl-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 97024454
1-[4-[(3S,4S)-4-methyl-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 100870915
1-[4-[4-methyl-1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone
CID 71871999
1-[4-[1-(2-cyclopentylethyl)-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 71927805
2-[(3R,4S)-3-(4-acetylpiperazin-1-yl)-4-methylpyrrolidin-1-yl]ethanesulfonamide
CID 96513126
1-[4-[(3S,4S)-4-methyl-1-(2-phenoxyethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 100837889
1-[4-[(3R,4R)-4-methyl-1-[2-(2-methylphenoxy)ethyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 98775110

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R,4R)-4-methyl-1-[2-(4-methylphenyl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[(3R,4R)-4-methyl-1-[2-(4-methylphenyl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone (CID 98775174) is 1-[4-[(3R,4R)-4-methyl-1-[2-(4-methylphenyl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3R,4R)-4-methyl-1-[2-(4-methylphenyl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3R,4R)-4-methyl-1-[2-(4-methylphenyl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN([C@H]2CN(CCc3ccc(C)cc3)C[C@H]2C)CC1.
What is the InChIKey of 1-[4-[(3R,4R)-4-methyl-1-[2-(4-methylphenyl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is OSCGKXKDLKFIDO-NQIIRXRSSA-N. The full InChI is InChI=1S/C21H33N3O/c1-17-5-7-20(8-6-17)9-12-22-15-18(2)21(16-22)24-11-4-10-23(13-14-24)19(3)25/h5-8,18,21H,4,9-16H2,1-3H3/t18-,21+/m1/s1.
What are the key properties of 1-[4-[(3R,4R)-4-methyl-1-[2-(4-methylphenyl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone?
1-[4-[(3R,4R)-4-methyl-1-[2-(4-methylphenyl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 343.51 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3R,4R)-4-methyl-1-[2-(4-methylphenyl)ethyl]pyrrolidin-3-yl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 98775174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).