(3S)-3-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]piperidine-1,3-dicarboxamide

C18H25N3O4 — CID 39495072

IUPAC(3S)-3-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]piperidine-1,3-dicarboxamide
SMILESC[C@H](NC(=O)[C@H]1CCCN(C(N)=O)C1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H25N3O4/c1-12(13-5-6-15-16(10-13)25-9-3-8-24-15)20-17(22)14-4-2-7-21(11-14)18(19)23/h5-6,10,12,14H,2-4,7-9,11H2,1H3,(H2,19,23)(H,20,22)/t12-,14-/m0/s1
InChIKeyWMLJLXITSWRWFE-JSGCOSHPSA-N
MW347.42 g/mol
LogP1.82
Rot. Bonds3

About (3S)-3-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]piperidine-1,3-dicarboxamide

(3S)-3-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]piperidine-1,3-dicarboxamide (PubChem CID 39495072) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is (3S)-3-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]piperidine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3S)-3-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]piperidine-1,3-dicarboxamide
PubChem CID39495072
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name(3S)-3-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]piperidine-1,3-dicarboxamide
SMILESC[C@H](NC(=O)[C@H]1CCCN(C(N)=O)C1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H25N3O4/c1-12(13-5-6-15-16(10-13)25-9-3-8-24-15)20-17(22)14-4-2-7-21(11-14)18(19)23/h5-6,10,12,14H,2-4,7-9,11H2,1H3,(H2,19,23)(H,20,22)/t12-,14-/m0/s1
InChIKeyWMLJLXITSWRWFE-JSGCOSHPSA-N
XLogP1.82
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]piperidine-1,3-dicarboxamide
CID 39495070
(3S)-3-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 35067743
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 18143619
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 39495813
(3R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxamide
CID 92667685
3-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119688683
N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-propanoylpiperidine-3-carboxamide
CID 55923131
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidine-3-carboxamide;hydrochloride
CID 119270831
(3R)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-oxopiperidine-3-carboxamide
CID 94170822
3-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]piperidine-1,3-dicarboxamide
CID 43022867
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 24535126
1-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-[(3R)-1-methylpiperidin-3-yl]urea
CID 94439969

Frequently Asked Questions

What is the IUPAC name of (3S)-3-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]piperidine-1,3-dicarboxamide?
The IUPAC name of (3S)-3-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]piperidine-1,3-dicarboxamide (CID 39495072) is (3S)-3-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]piperidine-1,3-dicarboxamide.
What is the SMILES notation for (3S)-3-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]piperidine-1,3-dicarboxamide?
The canonical SMILES for (3S)-3-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]piperidine-1,3-dicarboxamide is C[C@H](NC(=O)[C@H]1CCCN(C(N)=O)C1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of (3S)-3-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]piperidine-1,3-dicarboxamide?
The InChIKey is WMLJLXITSWRWFE-JSGCOSHPSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-12(13-5-6-15-16(10-13)25-9-3-8-24-15)20-17(22)14-4-2-7-21(11-14)18(19)23/h5-6,10,12,14H,2-4,7-9,11H2,1H3,(H2,19,23)(H,20,22)/t12-,14-/m0/s1.
What are the key properties of (3S)-3-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]piperidine-1,3-dicarboxamide?
(3S)-3-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]piperidine-1,3-dicarboxamide has a molecular weight of 347.42 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]piperidine-1,3-dicarboxamide is sourced from PubChem (CID 39495072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).