N-(2-aminoethyl)-N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-4-phenylmethoxybenzamide

C25H25ClN2O5 — CID 143404845

IUPACN-(2-aminoethyl)-N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-4-phenylmethoxybenzamide
SMILESCOc1cc(C(=O)N(CCN)Cc2cc3c(cc2Cl)OCO3)ccc1OCc1ccccc1
InChIInChI=1S/C25H25ClN2O5/c1-30-22-11-18(7-8-21(22)31-15-17-5-3-2-4-6-17)25(29)28(10-9-27)14-19-12-23-24(13-20(19)26)33-16-32-23/h2-8,11-13H,9-10,14-16,27H2,1H3
InChIKeyIOLJZLQBBIBHBM-UHFFFAOYSA-N
MW468.94 g/mol
LogP4.26
Rot. Bonds9

About N-(2-aminoethyl)-N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-4-phenylmethoxybenzamide

N-(2-aminoethyl)-N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-4-phenylmethoxybenzamide (PubChem CID 143404845) has the molecular formula C25H25ClN2O5 and a molecular weight of 468.94 g/mol. Its IUPAC name is N-(2-aminoethyl)-N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-4-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-4-phenylmethoxybenzamide
PubChem CID143404845
Molecular FormulaC25H25ClN2O5
Molecular Weight468.94 g/mol
Exact Mass468.15
IUPAC NameN-(2-aminoethyl)-N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-4-phenylmethoxybenzamide
SMILESCOc1cc(C(=O)N(CCN)Cc2cc3c(cc2Cl)OCO3)ccc1OCc1ccccc1
InChIInChI=1S/C25H25ClN2O5/c1-30-22-11-18(7-8-21(22)31-15-17-5-3-2-4-6-17)25(29)28(10-9-27)14-19-12-23-24(13-20(19)26)33-16-32-23/h2-8,11-13H,9-10,14-16,27H2,1H3
InChIKeyIOLJZLQBBIBHBM-UHFFFAOYSA-N
XLogP4.26
TPSA83.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.94
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2-aminoethyl)-N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-4-phenylmethoxybenzamide with MolForge

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Related Compounds

benzyl N-(2-aminoethyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]carbamate
CID 71214789
N-(2-aminoethyl)-N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methylbenzamide;2,2,2-trifluoroacetic acid
CID 143211578
1-(2-aminoethyl)-3-benzyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 71175731
N-(3-aminopropyl)-3-methoxy-N-[[3-(2-methylpropoxy)phenyl]methyl]-4-phenylmethoxybenzamide
CID 143404891
N-(2-aminoethyl)-4-(difluoromethoxy)-3-methoxy-N-(2-phenylethyl)benzamide;hydrochloride
CID 120886341
4-(2-amino-2-oxoethoxy)-N-(3-aminopropyl)-N-benzyl-3-methoxybenzamide;hydrochloride
CID 120648526
3-[[4-[(4-chlorophenyl)methoxy]-3-methoxybenzoyl]-ethylamino]propanoic acid
CID 119191439
N-(2-aminoethyl)-3-methoxy-4-[2-(methylamino)-2-oxoethoxy]-N-(2-phenylethyl)benzamide
CID 120886264
N-(3-aminopropyl)-N-benzyl-3-methoxy-4-prop-2-enoxybenzamide;hydrochloride
CID 120648431
[6-(3-methoxy-4-phenylmethoxyphenyl)-1,3-benzodioxol-5-yl]methanol
CID 10948495
N-(2-aminoethyl)-N-benzyl-3-chloro-4-methylbenzamide
CID 104859578
N-(1,3-benzodioxol-4-yl)-3-methoxy-4-phenylmethoxybenzamide
CID 75453681

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-4-phenylmethoxybenzamide?
The IUPAC name of N-(2-aminoethyl)-N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-4-phenylmethoxybenzamide (CID 143404845) is N-(2-aminoethyl)-N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-4-phenylmethoxybenzamide.
What is the SMILES notation for N-(2-aminoethyl)-N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-4-phenylmethoxybenzamide?
The canonical SMILES for N-(2-aminoethyl)-N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-4-phenylmethoxybenzamide is COc1cc(C(=O)N(CCN)Cc2cc3c(cc2Cl)OCO3)ccc1OCc1ccccc1.
What is the InChIKey of N-(2-aminoethyl)-N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-4-phenylmethoxybenzamide?
The InChIKey is IOLJZLQBBIBHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O5/c1-30-22-11-18(7-8-21(22)31-15-17-5-3-2-4-6-17)25(29)28(10-9-27)14-19-12-23-24(13-20(19)26)33-16-32-23/h2-8,11-13H,9-10,14-16,27H2,1H3.
What are the key properties of N-(2-aminoethyl)-N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-4-phenylmethoxybenzamide?
N-(2-aminoethyl)-N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-4-phenylmethoxybenzamide has a molecular weight of 468.94 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-4-phenylmethoxybenzamide is sourced from PubChem (CID 143404845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).