4-[2-(dimethylamino)ethyl]-1-[(1R)-2,2-dimethyl-1-(4-methylphenyl)cyclopropanecarbonyl]-1,4-diazepan-5-one

C22H33N3O2 — CID 126439336

IUPAC4-[2-(dimethylamino)ethyl]-1-[(1R)-2,2-dimethyl-1-(4-methylphenyl)cyclopropanecarbonyl]-1,4-diazepan-5-one
SMILESCc1ccc([C@@]2(C(=O)N3CCC(=O)N(CCN(C)C)CC3)CC2(C)C)cc1
InChIInChI=1S/C22H33N3O2/c1-17-6-8-18(9-7-17)22(16-21(22,2)3)20(27)25-11-10-19(26)24(14-15-25)13-12-23(4)5/h6-9H,10-16H2,1-5H3/t22-/m1/s1
InChIKeyOMVPPIPJFXJJJE-JOCHJYFZSA-N
MW371.53 g/mol
LogP2.29
Rot. Bonds5

About 4-[2-(dimethylamino)ethyl]-1-[(1R)-2,2-dimethyl-1-(4-methylphenyl)cyclopropanecarbonyl]-1,4-diazepan-5-one

4-[2-(dimethylamino)ethyl]-1-[(1R)-2,2-dimethyl-1-(4-methylphenyl)cyclopropanecarbonyl]-1,4-diazepan-5-one (PubChem CID 126439336) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethyl]-1-[(1R)-2,2-dimethyl-1-(4-methylphenyl)cyclopropanecarbonyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethyl]-1-[(1R)-2,2-dimethyl-1-(4-methylphenyl)cyclopropanecarbonyl]-1,4-diazepan-5-one
PubChem CID126439336
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC Name4-[2-(dimethylamino)ethyl]-1-[(1R)-2,2-dimethyl-1-(4-methylphenyl)cyclopropanecarbonyl]-1,4-diazepan-5-one
SMILESCc1ccc([C@@]2(C(=O)N3CCC(=O)N(CCN(C)C)CC3)CC2(C)C)cc1
InChIInChI=1S/C22H33N3O2/c1-17-6-8-18(9-7-17)22(16-21(22,2)3)20(27)25-11-10-19(26)24(14-15-25)13-12-23(4)5/h6-9H,10-16H2,1-5H3/t22-/m1/s1
InChIKeyOMVPPIPJFXJJJE-JOCHJYFZSA-N
XLogP2.29
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethyl]-1-[(1R)-2,2-dimethyl-1-(4-methylphenyl)cyclopropanecarbonyl]-1,4-diazepan-5-one?
The IUPAC name of 4-[2-(dimethylamino)ethyl]-1-[(1R)-2,2-dimethyl-1-(4-methylphenyl)cyclopropanecarbonyl]-1,4-diazepan-5-one (CID 126439336) is 4-[2-(dimethylamino)ethyl]-1-[(1R)-2,2-dimethyl-1-(4-methylphenyl)cyclopropanecarbonyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-[2-(dimethylamino)ethyl]-1-[(1R)-2,2-dimethyl-1-(4-methylphenyl)cyclopropanecarbonyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-[2-(dimethylamino)ethyl]-1-[(1R)-2,2-dimethyl-1-(4-methylphenyl)cyclopropanecarbonyl]-1,4-diazepan-5-one is Cc1ccc([C@@]2(C(=O)N3CCC(=O)N(CCN(C)C)CC3)CC2(C)C)cc1.
What is the InChIKey of 4-[2-(dimethylamino)ethyl]-1-[(1R)-2,2-dimethyl-1-(4-methylphenyl)cyclopropanecarbonyl]-1,4-diazepan-5-one?
The InChIKey is OMVPPIPJFXJJJE-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H33N3O2/c1-17-6-8-18(9-7-17)22(16-21(22,2)3)20(27)25-11-10-19(26)24(14-15-25)13-12-23(4)5/h6-9H,10-16H2,1-5H3/t22-/m1/s1.
What are the key properties of 4-[2-(dimethylamino)ethyl]-1-[(1R)-2,2-dimethyl-1-(4-methylphenyl)cyclopropanecarbonyl]-1,4-diazepan-5-one?
4-[2-(dimethylamino)ethyl]-1-[(1R)-2,2-dimethyl-1-(4-methylphenyl)cyclopropanecarbonyl]-1,4-diazepan-5-one has a molecular weight of 371.53 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethyl]-1-[(1R)-2,2-dimethyl-1-(4-methylphenyl)cyclopropanecarbonyl]-1,4-diazepan-5-one is sourced from PubChem (CID 126439336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).