N-[(1-ethylpyrrolidin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide;phosphoric acid

C17H27N2O7P — CID 20544695

IUPACN-[(1-ethylpyrrolidin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide;phosphoric acid
SMILESCCN1CCCC1CNC(=O)c1cccc2c1OCCCO2.O=P(O)(O)O
InChIInChI=1S/C17H24N2O3.H3O4P/c1-2-19-9-4-6-13(19)12-18-17(20)14-7-3-8-15-16(14)22-11-5-10-21-15;1-5(2,3)4/h3,7-8,13H,2,4-6,9-12H2,1H3,(H,18,20);(H3,1,2,3,4)
InChIKeyCPZWJFBWUIAQPI-UHFFFAOYSA-N
MW402.38 g/mol
LogP1.13
Rot. Bonds4

About N-[(1-ethylpyrrolidin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide;phosphoric acid

N-[(1-ethylpyrrolidin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide;phosphoric acid (PubChem CID 20544695) has the molecular formula C17H27N2O7P and a molecular weight of 402.38 g/mol. Its IUPAC name is N-[(1-ethylpyrrolidin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide;phosphoric acid.

Molecular Properties

Compound NameN-[(1-ethylpyrrolidin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide;phosphoric acid
PubChem CID20544695
Molecular FormulaC17H27N2O7P
Molecular Weight402.38 g/mol
Exact Mass402.16
IUPAC NameN-[(1-ethylpyrrolidin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide;phosphoric acid
SMILESCCN1CCCC1CNC(=O)c1cccc2c1OCCCO2.O=P(O)(O)O
InChIInChI=1S/C17H24N2O3.H3O4P/c1-2-19-9-4-6-13(19)12-18-17(20)14-7-3-8-15-16(14)22-11-5-10-21-15;1-5(2,3)4/h3,7-8,13H,2,4-6,9-12H2,1H3,(H,18,20);(H3,1,2,3,4)
InChIKeyCPZWJFBWUIAQPI-UHFFFAOYSA-N
XLogP1.13
TPSA128.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride
CID 70549576
N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-benzodioxole-4-carboxamide
CID 54166911
N-[(1-benzylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 20544751
N-[(1-ethylpyrrolidin-2-yl)methyl]-8-(methylsulfamoyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 20544723
N-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
CID 6927860
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-hydroxy-2-methoxybenzamide
CID 52947113
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluoropyridine-3-carboxamide
CID 107358520
N-[(3-chlorocyclohexyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 106132192
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)benzamide
CID 71304903
N-[(2-hydroxycyclohexyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 64911942
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]furan-2-carboxamide
CID 94017739
N-[(3-hydroxycyclobutyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 66004684

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide;phosphoric acid?
The IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide;phosphoric acid (CID 20544695) is N-[(1-ethylpyrrolidin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide;phosphoric acid.
What is the SMILES notation for N-[(1-ethylpyrrolidin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide;phosphoric acid?
The canonical SMILES for N-[(1-ethylpyrrolidin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide;phosphoric acid is CCN1CCCC1CNC(=O)c1cccc2c1OCCCO2.O=P(O)(O)O.
What is the InChIKey of N-[(1-ethylpyrrolidin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide;phosphoric acid?
The InChIKey is CPZWJFBWUIAQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3.H3O4P/c1-2-19-9-4-6-13(19)12-18-17(20)14-7-3-8-15-16(14)22-11-5-10-21-15;1-5(2,3)4/h3,7-8,13H,2,4-6,9-12H2,1H3,(H,18,20);(H3,1,2,3,4).
What are the key properties of N-[(1-ethylpyrrolidin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide;phosphoric acid?
N-[(1-ethylpyrrolidin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide;phosphoric acid has a molecular weight of 402.38 g/mol, XLogP of 1.13, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrolidin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide;phosphoric acid is sourced from PubChem (CID 20544695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).