2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide

C25H33N3O3 — CID 25329289

IUPAC2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
SMILESCC(C)[C@@H](NCC(=O)Nc1ccc(N2CCCC2)cc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C25H33N3O3/c1-18(2)25(19-6-11-22-23(16-19)31-15-5-14-30-22)26-17-24(29)27-20-7-9-21(10-8-20)28-12-3-4-13-28/h6-11,16,18,25-26H,3-5,12-15,17H2,1-2H3,(H,27,29)/t25-/m1/s1
InChIKeyKDIUGTWZWPKFNJ-RUZDIDTESA-N
MW423.56 g/mol
LogP4.37
Rot. Bonds7

About 2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide

2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide (PubChem CID 25329289) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is 2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
PubChem CID25329289
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
SMILESCC(C)[C@@H](NCC(=O)Nc1ccc(N2CCCC2)cc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C25H33N3O3/c1-18(2)25(19-6-11-22-23(16-19)31-15-5-14-30-22)26-17-24(29)27-20-7-9-21(10-8-20)28-12-3-4-13-28/h6-11,16,18,25-26H,3-5,12-15,17H2,1-2H3,(H,27,29)/t25-/m1/s1
InChIKeyKDIUGTWZWPKFNJ-RUZDIDTESA-N
XLogP4.37
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 18137534
2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 26004922
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(4-piperidin-1-ylphenyl)propanamide
CID 86944069
2-(butan-2-ylamino)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 60661179
N-(1,3-benzodioxol-5-yl)-2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]acetamide
CID 18137507
2-[[(1S)-1-(4-phenylphenyl)ethyl]amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 25341331
1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-(4-fluorophenyl)urea
CID 40927715
N-[4-(azepan-1-yl)phenyl]-2-(1,3-benzodioxol-5-ylmethylamino)acetamide
CID 43816680
1-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-2-oxoethyl]-N-phenylpiperidine-4-carboxamide
CID 40855407
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea
CID 55740425
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[4-(5-methyltetrazol-1-yl)phenyl]acetamide
CID 46969041
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 8593396

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The IUPAC name of 2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide (CID 25329289) is 2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide.
What is the SMILES notation for 2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The canonical SMILES for 2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide is CC(C)[C@@H](NCC(=O)Nc1ccc(N2CCCC2)cc1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The InChIKey is KDIUGTWZWPKFNJ-RUZDIDTESA-N. The full InChI is InChI=1S/C25H33N3O3/c1-18(2)25(19-6-11-22-23(16-19)31-15-5-14-30-22)26-17-24(29)27-20-7-9-21(10-8-20)28-12-3-4-13-28/h6-11,16,18,25-26H,3-5,12-15,17H2,1-2H3,(H,27,29)/t25-/m1/s1.
What are the key properties of 2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide?
2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide has a molecular weight of 423.56 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide is sourced from PubChem (CID 25329289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).