2-anilino-2-methyl-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one

C20H29N3O3 — CID 134713612

IUPAC2-anilino-2-methyl-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCC(C)(Nc1ccccc1)C(=O)N1CCCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C20H29N3O3/c1-20(2,21-16-8-4-3-5-9-16)19(25)23-12-7-11-22(13-14-23)18(24)17-10-6-15-26-17/h3-5,8-9,17,21H,6-7,10-15H2,1-2H3
InChIKeyWQHAFUGRTPZEKR-UHFFFAOYSA-N
MW359.47 g/mol
LogP2.12
Rot. Bonds4

About 2-anilino-2-methyl-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one

2-anilino-2-methyl-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 134713612) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is 2-anilino-2-methyl-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name2-anilino-2-methyl-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID134713612
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name2-anilino-2-methyl-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCC(C)(Nc1ccccc1)C(=O)N1CCCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C20H29N3O3/c1-20(2,21-16-8-4-3-5-9-16)19(25)23-12-7-11-22(13-14-23)18(24)17-10-6-15-26-17/h3-5,8-9,17,21H,6-7,10-15H2,1-2H3
InChIKeyWQHAFUGRTPZEKR-UHFFFAOYSA-N
XLogP2.12
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-2-methyl-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one
CID 114327369
N-[2-oxo-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethyl]benzamide
CID 110807089
1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 110797536
N-(2-methyl-1-phenylpropyl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
CID 86914120
2-[1-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]ethylidene]indene-1,3-dione
CID 2025294
oxolan-2-yl-[4-(1-phenylpropan-2-yl)piperazin-1-yl]methanone
CID 110399555
oxolan-2-yl-[4-(4-phenylbenzoyl)piperazin-1-yl]methanone
CID 4782471
N-[3-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]phenyl]acetamide
CID 55347361
4-(oxolane-2-carbonyl)-N-(2-phenylbutyl)piperazine-1-carboxamide
CID 86914075
4-(oxolane-2-carbonyl)-N-[3-(2-phenylethynyl)phenyl]piperazine-1-carboxamide
CID 112825512
[4-(2-methylphenyl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 27233042
oxolan-2-yl-(3-phenylpyrrolidin-1-yl)methanone
CID 110871538

Frequently Asked Questions

What is the IUPAC name of 2-anilino-2-methyl-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 2-anilino-2-methyl-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one (CID 134713612) is 2-anilino-2-methyl-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 2-anilino-2-methyl-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 2-anilino-2-methyl-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one is CC(C)(Nc1ccccc1)C(=O)N1CCCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of 2-anilino-2-methyl-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is WQHAFUGRTPZEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-20(2,21-16-8-4-3-5-9-16)19(25)23-12-7-11-22(13-14-23)18(24)17-10-6-15-26-17/h3-5,8-9,17,21H,6-7,10-15H2,1-2H3.
What are the key properties of 2-anilino-2-methyl-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
2-anilino-2-methyl-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 359.47 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-2-methyl-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 134713612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).