N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-propanoyl-1,4-diazepane-1-carboxamide

C16H19F2N3O4 — CID 166188024

IUPACN-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-propanoyl-1,4-diazepane-1-carboxamide
SMILESCCC(=O)N1CCCN(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C16H19F2N3O4/c1-2-14(22)20-6-3-7-21(9-8-20)15(23)19-11-4-5-12-13(10-11)25-16(17,18)24-12/h4-5,10H,2-3,6-9H2,1H3,(H,19,23)
InChIKeyHKDWCCPMNRMCCW-UHFFFAOYSA-N
MW355.34 g/mol
LogP2.48
Rot. Bonds2

About N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-propanoyl-1,4-diazepane-1-carboxamide

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-propanoyl-1,4-diazepane-1-carboxamide (PubChem CID 166188024) has the molecular formula C16H19F2N3O4 and a molecular weight of 355.34 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-propanoyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-propanoyl-1,4-diazepane-1-carboxamide
PubChem CID166188024
Molecular FormulaC16H19F2N3O4
Molecular Weight355.34 g/mol
Exact Mass355.13
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-propanoyl-1,4-diazepane-1-carboxamide
SMILESCCC(=O)N1CCCN(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C16H19F2N3O4/c1-2-14(22)20-6-3-7-21(9-8-20)15(23)19-11-4-5-12-13(10-11)25-16(17,18)24-12/h4-5,10H,2-3,6-9H2,1H3,(H,19,23)
InChIKeyHKDWCCPMNRMCCW-UHFFFAOYSA-N
XLogP2.48
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[(1S)-1-hydroxyethyl]piperidine-1-carboxamide
CID 95312643
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-hydroxypiperidine-1-carboxamide
CID 75461125
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-(thian-4-yl)piperazine-1-carboxamide
CID 118785955
(4R)-N-(2,2-diethyl-1,3-benzodioxol-5-yl)-4-hydroxy-4-methylazepane-1-carboxamide
CID 125139785
4-benzoyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)piperidine-1-carboxamide
CID 71895897
2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 55471148
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-1-carboxamide
CID 115578699
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 24690664
2-(azepan-1-ium-1-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 2461345
4-[(4-methylsulfonylphenyl)methyl]-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-1,4-diazepane-1-carboxamide
CID 3461630
methyl 1-[(2-ethyl-2-methyl-1,3-benzodioxol-5-yl)carbamoyl]piperidine-3-carboxylate
CID 122150628
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 8906546

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-propanoyl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-propanoyl-1,4-diazepane-1-carboxamide (CID 166188024) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-propanoyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-propanoyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-propanoyl-1,4-diazepane-1-carboxamide is CCC(=O)N1CCCN(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)CC1.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-propanoyl-1,4-diazepane-1-carboxamide?
The InChIKey is HKDWCCPMNRMCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N3O4/c1-2-14(22)20-6-3-7-21(9-8-20)15(23)19-11-4-5-12-13(10-11)25-16(17,18)24-12/h4-5,10H,2-3,6-9H2,1H3,(H,19,23).
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-propanoyl-1,4-diazepane-1-carboxamide?
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-propanoyl-1,4-diazepane-1-carboxamide has a molecular weight of 355.34 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-propanoyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 166188024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).