(2R)-1-[[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2-methyl-1,4-diazepan-5-one

C20H31N3O3 — CID 99959962

IUPAC(2R)-1-[[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2-methyl-1,4-diazepan-5-one
SMILESCOc1cc(CN2CCC(=O)NC[C@H]2C)ccc1OCCN1CCCC1
InChIInChI=1S/C20H31N3O3/c1-16-14-21-20(24)7-10-23(16)15-17-5-6-18(19(13-17)25-2)26-12-11-22-8-3-4-9-22/h5-6,13,16H,3-4,7-12,14-15H2,1-2H3,(H,21,24)/t16-/m1/s1
InChIKeyCELZLVPCMDVPFG-MRXNPFEDSA-N
MW361.49 g/mol
LogP1.88
Rot. Bonds7

About (2R)-1-[[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2-methyl-1,4-diazepan-5-one

(2R)-1-[[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2-methyl-1,4-diazepan-5-one (PubChem CID 99959962) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is (2R)-1-[[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2-methyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(2R)-1-[[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2-methyl-1,4-diazepan-5-one
PubChem CID99959962
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name(2R)-1-[[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2-methyl-1,4-diazepan-5-one
SMILESCOc1cc(CN2CCC(=O)NC[C@H]2C)ccc1OCCN1CCCC1
InChIInChI=1S/C20H31N3O3/c1-16-14-21-20(24)7-10-23(16)15-17-5-6-18(19(13-17)25-2)26-12-11-22-8-3-4-9-22/h5-6,13,16H,3-4,7-12,14-15H2,1-2H3,(H,21,24)/t16-/m1/s1
InChIKeyCELZLVPCMDVPFG-MRXNPFEDSA-N
XLogP1.88
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-1-[[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2-methyl-1,4-diazepan-5-one with MolForge

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Related Compounds

(2S)-1-[(4-methoxy-3-prop-2-enylphenyl)methyl]-2-methyl-1,4-diazepan-5-one
CID 95195109
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-1,4-diazepane
CID 82303795
1-[2-(4-benzyl-2-methoxyphenoxy)ethyl]pyrrolidine
CID 10638790
5-[[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine
CID 77082129
2-[[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,1-dimethylhydrazine
CID 56700061
[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]methanamine
CID 20987572
1-[2-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22679944
3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid
CID 20990596
1-[2-[2-methoxy-4-[(3S)-3-methyl-5-(4-methylphenyl)pentyl]phenoxy]ethyl]pyrrolidine
CID 148956256
(2S)-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-methylpiperazine
CID 82755517
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine;oxalic acid
CID 23724207
1-[2-(2-methoxyphenoxy)ethyl]piperidine
CID 867242

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2-methyl-1,4-diazepan-5-one?
The IUPAC name of (2R)-1-[[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2-methyl-1,4-diazepan-5-one (CID 99959962) is (2R)-1-[[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2-methyl-1,4-diazepan-5-one.
What is the SMILES notation for (2R)-1-[[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2-methyl-1,4-diazepan-5-one?
The canonical SMILES for (2R)-1-[[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2-methyl-1,4-diazepan-5-one is COc1cc(CN2CCC(=O)NC[C@H]2C)ccc1OCCN1CCCC1.
What is the InChIKey of (2R)-1-[[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2-methyl-1,4-diazepan-5-one?
The InChIKey is CELZLVPCMDVPFG-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-16-14-21-20(24)7-10-23(16)15-17-5-6-18(19(13-17)25-2)26-12-11-22-8-3-4-9-22/h5-6,13,16H,3-4,7-12,14-15H2,1-2H3,(H,21,24)/t16-/m1/s1.
What are the key properties of (2R)-1-[[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2-methyl-1,4-diazepan-5-one?
(2R)-1-[[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2-methyl-1,4-diazepan-5-one has a molecular weight of 361.49 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2-methyl-1,4-diazepan-5-one is sourced from PubChem (CID 99959962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).