4-acetyl-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide

C21H26N2O4 — CID 94439243

IUPAC4-acetyl-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
SMILESCCc1c(C(=O)N[C@@H](C)c2ccc3c(c2)OCCCO3)[nH]c(C)c1C(C)=O
InChIInChI=1S/C21H26N2O4/c1-5-16-19(14(4)24)13(3)22-20(16)21(25)23-12(2)15-7-8-17-18(11-15)27-10-6-9-26-17/h7-8,11-12,22H,5-6,9-10H2,1-4H3,(H,23,25)/t12-/m0/s1
InChIKeyMMALLABMORFHJJ-LBPRGKRZSA-N
MW370.45 g/mol
LogP3.74
Rot. Bonds5

About 4-acetyl-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide

4-acetyl-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide (PubChem CID 94439243) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 4-acetyl-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
PubChem CID94439243
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name4-acetyl-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
SMILESCCc1c(C(=O)N[C@@H](C)c2ccc3c(c2)OCCCO3)[nH]c(C)c1C(C)=O
InChIInChI=1S/C21H26N2O4/c1-5-16-19(14(4)24)13(3)22-20(16)21(25)23-12(2)15-7-8-17-18(11-15)27-10-6-9-26-17/h7-8,11-12,22H,5-6,9-10H2,1-4H3,(H,23,25)/t12-/m0/s1
InChIKeyMMALLABMORFHJJ-LBPRGKRZSA-N
XLogP3.74
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 35062161
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16500565
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 39496154
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluorobenzamide
CID 4653721
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,5-dimethylfuran-3-carboxamide
CID 18114856
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 46451961
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55579404
4-(difluoromethylsulfanyl)-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]benzamide
CID 55580358
4-acetyl-N-[1-(3,4-dipropoxyphenyl)ethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 46653449
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoate
CID 62394868
methyl (2R)-2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-phenylacetate
CID 95295438
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
CID 91781696

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide (CID 94439243) is 4-acetyl-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide is CCc1c(C(=O)N[C@@H](C)c2ccc3c(c2)OCCCO3)[nH]c(C)c1C(C)=O.
What is the InChIKey of 4-acetyl-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide?
The InChIKey is MMALLABMORFHJJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-5-16-19(14(4)24)13(3)22-20(16)21(25)23-12(2)15-7-8-17-18(11-15)27-10-6-9-26-17/h7-8,11-12,22H,5-6,9-10H2,1-4H3,(H,23,25)/t12-/m0/s1.
What are the key properties of 4-acetyl-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide?
4-acetyl-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide has a molecular weight of 370.45 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 94439243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).