N-[1-(1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-4-oxoazetidine-1-carboxamide

C31H40N4O6 — CID 18767415

IUPACN-[1-(1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-4-oxoazetidine-1-carboxamide
SMILESCCCC(NC(=O)N1C(=O)C(CC)(CC)C1Oc1ccc(C(=O)N2CCN(C)CC2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C31H40N4O6/c1-5-8-24(22-11-14-25-26(19-22)40-20-39-25)32-30(38)35-28(37)31(6-2,7-3)29(35)41-23-12-9-21(10-13-23)27(36)34-17-15-33(4)16-18-34/h9-14,19,24,29H,5-8,15-18,20H2,1-4H3,(H,32,38)
InChIKeyZSDCIRYNTCVTMF-UHFFFAOYSA-N
MW564.68 g/mol
LogP4.41
Rot. Bonds9

About N-[1-(1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-4-oxoazetidine-1-carboxamide

N-[1-(1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-4-oxoazetidine-1-carboxamide (PubChem CID 18767415) has the molecular formula C31H40N4O6 and a molecular weight of 564.68 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-4-oxoazetidine-1-carboxamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-4-oxoazetidine-1-carboxamide
PubChem CID18767415
Molecular FormulaC31H40N4O6
Molecular Weight564.68 g/mol
Exact Mass564.29
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-4-oxoazetidine-1-carboxamide
SMILESCCCC(NC(=O)N1C(=O)C(CC)(CC)C1Oc1ccc(C(=O)N2CCN(C)CC2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C31H40N4O6/c1-5-8-24(22-11-14-25-26(19-22)40-20-39-25)32-30(38)35-28(37)31(6-2,7-3)29(35)41-23-12-9-21(10-13-23)27(36)34-17-15-33(4)16-18-34/h9-14,19,24,29H,5-8,15-18,20H2,1-4H3,(H,32,38)
InChIKeyZSDCIRYNTCVTMF-UHFFFAOYSA-N
XLogP4.41
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.68
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-[1-(1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenoxy]-4-oxocyclobutane-1-carboxamide
CID 25235204
(2S)-N-[(1R)-1-(3a,7a-dihydro-1,3-benzodioxol-5-yl)ethyl]-3,3-diethyl-2-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-4-oxoazetidine-1-carboxamide
CID 59111042
4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxy-2-[2-(dimethylamino)ethyl]benzoic acid
CID 57077287
2-(dibutylamino)ethyl 4-[(2S)-3,3-diethyl-1-[[(1R)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoate
CID 70076575
(2S)-3,3-diethyl-2-[4-[[ethyl(2-methoxyethyl)amino]methyl]phenoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide
CID 18391833
(1-oxo-1-phenylmethoxypropan-2-yl) 4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoate
CID 57322201
[2-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl] 4-[3,3-diethyl-1-[1-(4-methylphenyl)butylcarbamoyl]-4-oxoazetidin-2-yl]oxybenzoate
CID 139673535
1,3-benzodioxol-5-yl-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80546008
2-[2-[2-[di(propan-2-yl)amino]ethyl-ethylamino]-2-oxoethoxy]-3,3-diethyl-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide
CID 70067672
2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile
CID 110350309
(2S)-3,3-diethyl-2-[2-[ethyl-[2-[ethyl(2-methoxyethyl)amino]ethyl]amino]-2-oxoethoxy]-N-[(1R)-1-(4-methylphenyl)butyl]-4-oxoazetidine-1-carboxamide
CID 18655074
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one
CID 36869549

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-4-oxoazetidine-1-carboxamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-4-oxoazetidine-1-carboxamide (CID 18767415) is N-[1-(1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-4-oxoazetidine-1-carboxamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-4-oxoazetidine-1-carboxamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-4-oxoazetidine-1-carboxamide is CCCC(NC(=O)N1C(=O)C(CC)(CC)C1Oc1ccc(C(=O)N2CCN(C)CC2)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-4-oxoazetidine-1-carboxamide?
The InChIKey is ZSDCIRYNTCVTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O6/c1-5-8-24(22-11-14-25-26(19-22)40-20-39-25)32-30(38)35-28(37)31(6-2,7-3)29(35)41-23-12-9-21(10-13-23)27(36)34-17-15-33(4)16-18-34/h9-14,19,24,29H,5-8,15-18,20H2,1-4H3,(H,32,38).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-4-oxoazetidine-1-carboxamide?
N-[1-(1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-4-oxoazetidine-1-carboxamide has a molecular weight of 564.68 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-4-oxoazetidine-1-carboxamide is sourced from PubChem (CID 18767415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).