N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-3-[(2R)-pyrrolidin-2-yl]propanamide

C21H31ClN2O3 — CID 46831872

IUPACN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-3-[(2R)-pyrrolidin-2-yl]propanamide
SMILESCC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)CC[C@H]1CCCN1
InChIInChI=1S/C21H31ClN2O3/c1-15(2)13-24(20(25)7-6-17-5-3-8-23-17)14-16-11-18(22)21-19(12-16)26-9-4-10-27-21/h11-12,15,17,23H,3-10,13-14H2,1-2H3/t17-/m1/s1
InChIKeyABLDVVNJTBLJAP-QGZVFWFLSA-N
MW394.94 g/mol
LogP4.02
Rot. Bonds7

About N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-3-[(2R)-pyrrolidin-2-yl]propanamide

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-3-[(2R)-pyrrolidin-2-yl]propanamide (PubChem CID 46831872) has the molecular formula C21H31ClN2O3 and a molecular weight of 394.94 g/mol. Its IUPAC name is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-3-[(2R)-pyrrolidin-2-yl]propanamide.

Molecular Properties

Compound NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-3-[(2R)-pyrrolidin-2-yl]propanamide
PubChem CID46831872
Molecular FormulaC21H31ClN2O3
Molecular Weight394.94 g/mol
Exact Mass394.20
IUPAC NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-3-[(2R)-pyrrolidin-2-yl]propanamide
SMILESCC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)CC[C@H]1CCCN1
InChIInChI=1S/C21H31ClN2O3/c1-15(2)13-24(20(25)7-6-17-5-3-8-23-17)14-16-11-18(22)21-19(12-16)26-9-4-10-27-21/h11-12,15,17,23H,3-10,13-14H2,1-2H3/t17-/m1/s1
InChIKeyABLDVVNJTBLJAP-QGZVFWFLSA-N
XLogP4.02
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.94
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(benzylamino)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)propanamide
CID 58080624
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine
CID 104687986
(3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 58080456
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-[(2-methoxyphenyl)methyl]-N-(2-methylpropyl)piperazine-2-carboxamide
CID 46832403
3-[benzyl(methyl)amino]-N-[(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)propanamide
CID 70876263
(3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(2,3-dihydro-1H-indol-4-ylmethyl)-N-(2-methylpropyl)piperidine-3-carboxamide
CID 66726118
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[2,3-dihydro-1-benzofuran-7-yl(methyl)amino]-2-methyl-N-(2-methylpropyl)propanamide
CID 66726333
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[2,3-dihydro-1H-inden-4-yl(methyl)amino]-2-methyl-N-(2-methylpropyl)propanamide
CID 66726441
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2-ethyl-3-methylphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 58080656
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-propan-2-ylamino]acetic acid
CID 60839136
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methylpiperidin-3-amine
CID 63643908
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 58080481

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-3-[(2R)-pyrrolidin-2-yl]propanamide?
The IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-3-[(2R)-pyrrolidin-2-yl]propanamide (CID 46831872) is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-3-[(2R)-pyrrolidin-2-yl]propanamide.
What is the SMILES notation for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-3-[(2R)-pyrrolidin-2-yl]propanamide?
The canonical SMILES for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-3-[(2R)-pyrrolidin-2-yl]propanamide is CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)CC[C@H]1CCCN1.
What is the InChIKey of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-3-[(2R)-pyrrolidin-2-yl]propanamide?
The InChIKey is ABLDVVNJTBLJAP-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H31ClN2O3/c1-15(2)13-24(20(25)7-6-17-5-3-8-23-17)14-16-11-18(22)21-19(12-16)26-9-4-10-27-21/h11-12,15,17,23H,3-10,13-14H2,1-2H3/t17-/m1/s1.
What are the key properties of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-3-[(2R)-pyrrolidin-2-yl]propanamide?
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-3-[(2R)-pyrrolidin-2-yl]propanamide has a molecular weight of 394.94 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-3-[(2R)-pyrrolidin-2-yl]propanamide is sourced from PubChem (CID 46831872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).