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

C28H36ClN3O3 — CID 58080677

IUPACN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-3-[(1-methylindol-4-yl)methylamino]-N-(2-methylpropyl)propanamide
SMILESCC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)C(C)CNCc1cccc2c1ccn2C
InChIInChI=1S/C28H36ClN3O3/c1-19(2)17-32(18-21-13-24(29)27-26(14-21)34-11-6-12-35-27)28(33)20(3)15-30-16-22-7-5-8-25-23(22)9-10-31(25)4/h5,7-10,13-14,19-20,30H,6,11-12,15-18H2,1-4H3
InChIKeyXHIQXRHIAJLOTA-UHFFFAOYSA-N
MW498.07 g/mol
LogP5.40
Rot. Bonds9

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

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-3-[(1-methylindol-4-yl)methylamino]-N-(2-methylpropyl)propanamide (PubChem CID 58080677) has the molecular formula C28H36ClN3O3 and a molecular weight of 498.07 g/mol. Its IUPAC name is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-3-[(1-methylindol-4-yl)methylamino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-3-[(1-methylindol-4-yl)methylamino]-N-(2-methylpropyl)propanamide
PubChem CID58080677
Molecular FormulaC28H36ClN3O3
Molecular Weight498.07 g/mol
Exact Mass497.24
IUPAC NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-3-[(1-methylindol-4-yl)methylamino]-N-(2-methylpropyl)propanamide
SMILESCC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)C(C)CNCc1cccc2c1ccn2C
InChIInChI=1S/C28H36ClN3O3/c1-19(2)17-32(18-21-13-24(29)27-26(14-21)34-11-6-12-35-27)28(33)20(3)15-30-16-22-7-5-8-25-23(22)9-10-31(25)4/h5,7-10,13-14,19-20,30H,6,11-12,15-18H2,1-4H3
InChIKeyXHIQXRHIAJLOTA-UHFFFAOYSA-N
XLogP5.40
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.07
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-[(1-methylindol-4-yl)methyl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 58080430
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-N-(2-methylpropyl)-3-[(4-nitrophenyl)methylamino]propanamide
CID 58080508
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-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methyl]-1-[(1-methylindol-4-yl)methyl]-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 58080658
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(2-methoxyphenyl)methyl-methylamino]-2-methyl-N-(2-methylpropyl)propanamide
CID 66726284
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
3-(benzylamino)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)propanamide
CID 58080624
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-ethyl-6-(3-ethylphenyl)-N-(2-methylpropyl)hexanamide
CID 91052292
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
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
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpropan-1-amine
CID 43087517
4-benzyl-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)thiomorpholine-2-carboxamide
CID 58080641

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-3-[(1-methylindol-4-yl)methylamino]-N-(2-methylpropyl)propanamide?
The IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-3-[(1-methylindol-4-yl)methylamino]-N-(2-methylpropyl)propanamide (CID 58080677) is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-3-[(1-methylindol-4-yl)methylamino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-3-[(1-methylindol-4-yl)methylamino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-3-[(1-methylindol-4-yl)methylamino]-N-(2-methylpropyl)propanamide is CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)C(C)CNCc1cccc2c1ccn2C.
What is the InChIKey of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-3-[(1-methylindol-4-yl)methylamino]-N-(2-methylpropyl)propanamide?
The InChIKey is XHIQXRHIAJLOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN3O3/c1-19(2)17-32(18-21-13-24(29)27-26(14-21)34-11-6-12-35-27)28(33)20(3)15-30-16-22-7-5-8-25-23(22)9-10-31(25)4/h5,7-10,13-14,19-20,30H,6,11-12,15-18H2,1-4H3.
What are the key properties of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-3-[(1-methylindol-4-yl)methylamino]-N-(2-methylpropyl)propanamide?
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-3-[(1-methylindol-4-yl)methylamino]-N-(2-methylpropyl)propanamide has a molecular weight of 498.07 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 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]-2-methyl-3-[(1-methylindol-4-yl)methylamino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 58080677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).