2-[3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoylamino]cyclobutyl]acetamide

C20H29N3O4 — CID 167942301

IUPAC2-[3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoylamino]cyclobutyl]acetamide
SMILESCC(C)C(NC(=O)NC1CC(CC(N)=O)C1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H29N3O4/c1-12(2)19(14-4-5-16-17(11-14)27-7-3-6-26-16)23-20(25)22-15-8-13(9-15)10-18(21)24/h4-5,11-13,15,19H,3,6-10H2,1-2H3,(H2,21,24)(H2,22,23,25)
InChIKeyORDMAGSLKPAWOG-UHFFFAOYSA-N
MW375.47 g/mol
LogP2.50
Rot. Bonds6

About 2-[3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoylamino]cyclobutyl]acetamide

2-[3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoylamino]cyclobutyl]acetamide (PubChem CID 167942301) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is 2-[3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoylamino]cyclobutyl]acetamide.

Molecular Properties

Compound Name2-[3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoylamino]cyclobutyl]acetamide
PubChem CID167942301
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name2-[3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoylamino]cyclobutyl]acetamide
SMILESCC(C)C(NC(=O)NC1CC(CC(N)=O)C1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H29N3O4/c1-12(2)19(14-4-5-16-17(11-14)27-7-3-6-26-16)23-20(25)22-15-8-13(9-15)10-18(21)24/h4-5,11-13,15,19H,3,6-10H2,1-2H3,(H2,21,24)(H2,22,23,25)
InChIKeyORDMAGSLKPAWOG-UHFFFAOYSA-N
XLogP2.50
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoylamino]ethyl]acetamide
CID 94183507
N-[2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoylamino]ethyl]acetamide
CID 53499267
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[(3R)-1-methylpiperidin-3-yl]urea
CID 94438730
1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-(4-fluorophenyl)urea
CID 40927715
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[(2R,6R)-2,4,6-trimethylpiperazin-1-yl]acetamide
CID 124739216
(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]prop-2-enamide
CID 31584941
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]thiophene-2-carboxamide
CID 39966973
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-1-benzofuran-2-carboxamide
CID 40642259
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-phenylsulfanylacetamide
CID 9007504
1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-[(3R)-1-methylpiperidin-3-yl]urea
CID 94439969
sodium (2S)-2-acetamido-4-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-4-oxobutanoate
CID 167870606
(3S)-1-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]piperidine-3-carboxamide
CID 8546978

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoylamino]cyclobutyl]acetamide?
The IUPAC name of 2-[3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoylamino]cyclobutyl]acetamide (CID 167942301) is 2-[3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoylamino]cyclobutyl]acetamide.
What is the SMILES notation for 2-[3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoylamino]cyclobutyl]acetamide?
The canonical SMILES for 2-[3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoylamino]cyclobutyl]acetamide is CC(C)C(NC(=O)NC1CC(CC(N)=O)C1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-[3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoylamino]cyclobutyl]acetamide?
The InChIKey is ORDMAGSLKPAWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-12(2)19(14-4-5-16-17(11-14)27-7-3-6-26-16)23-20(25)22-15-8-13(9-15)10-18(21)24/h4-5,11-13,15,19H,3,6-10H2,1-2H3,(H2,21,24)(H2,22,23,25).
What are the key properties of 2-[3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoylamino]cyclobutyl]acetamide?
2-[3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoylamino]cyclobutyl]acetamide has a molecular weight of 375.47 g/mol, XLogP of 2.50, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoylamino]cyclobutyl]acetamide is sourced from PubChem (CID 167942301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).