(4S)-1-(2-methoxyethyl)-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

C20H29N3O3 — CID 96576029

IUPAC(4S)-1-(2-methoxyethyl)-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESCOCCN1C[C@@H](C(=O)N2CCCN(c3ccccc3C)CC2)CC1=O
InChIInChI=1S/C20H29N3O3/c1-16-6-3-4-7-18(16)21-8-5-9-22(11-10-21)20(25)17-14-19(24)23(15-17)12-13-26-2/h3-4,6-7,17H,5,8-15H2,1-2H3/t17-/m0/s1
InChIKeySBTHPWFINRQFHJ-KRWDZBQOSA-N
MW359.47 g/mol
LogP1.53
Rot. Bonds5

About (4S)-1-(2-methoxyethyl)-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

(4S)-1-(2-methoxyethyl)-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (PubChem CID 96576029) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is (4S)-1-(2-methoxyethyl)-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-(2-methoxyethyl)-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
PubChem CID96576029
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name(4S)-1-(2-methoxyethyl)-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESCOCCN1C[C@@H](C(=O)N2CCCN(c3ccccc3C)CC2)CC1=O
InChIInChI=1S/C20H29N3O3/c1-16-6-3-4-7-18(16)21-8-5-9-22(11-10-21)20(25)17-14-19(24)23(15-17)12-13-26-2/h3-4,6-7,17H,5,8-15H2,1-2H3/t17-/m0/s1
InChIKeySBTHPWFINRQFHJ-KRWDZBQOSA-N
XLogP1.53
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(2-methylphenyl)piperazine-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 53181871
4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1-(3-methoxypropyl)pyrrolidin-2-one
CID 113182538
(4S)-1-tert-butyl-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 97132856
1-(2-methoxyethyl)-4-[4-(2-phenylacetyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 110346315
1-(2-methoxyethyl)-4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 131904664
1-(2-methoxyethyl)-4-[4-(2-phenoxyacetyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 110346317
1-(2-methoxyethyl)-4-[4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 50980050
(4R)-1-(2-methoxyethyl)-4-[(3S)-3-methylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 94046017
(4S)-1-(2-ethylphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 9152431
1-(2-methylphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 17080667
4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 55918774
1-(2-methoxyethyl)-4-(2-methyl-2,3-dihydroindole-1-carbonyl)pyrrolidin-2-one
CID 113182487

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(2-methoxyethyl)-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of (4S)-1-(2-methoxyethyl)-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (CID 96576029) is (4S)-1-(2-methoxyethyl)-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-(2-methoxyethyl)-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for (4S)-1-(2-methoxyethyl)-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is COCCN1C[C@@H](C(=O)N2CCCN(c3ccccc3C)CC2)CC1=O.
What is the InChIKey of (4S)-1-(2-methoxyethyl)-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The InChIKey is SBTHPWFINRQFHJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-16-6-3-4-7-18(16)21-8-5-9-22(11-10-21)20(25)17-14-19(24)23(15-17)12-13-26-2/h3-4,6-7,17H,5,8-15H2,1-2H3/t17-/m0/s1.
What are the key properties of (4S)-1-(2-methoxyethyl)-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
(4S)-1-(2-methoxyethyl)-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one has a molecular weight of 359.47 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(2-methoxyethyl)-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 96576029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).