N-(3-amino-4-methylpentyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylacetamide;hydrochloride

C17H26Cl2N2O3 — CID 119658902

IUPACN-(3-amino-4-methylpentyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylacetamide;hydrochloride
SMILESCC(C)C(N)CCN(C)C(=O)Cc1cc(Cl)c2c(c1)OCCO2.Cl
InChIInChI=1S/C17H25ClN2O3.ClH/c1-11(2)14(19)4-5-20(3)16(21)10-12-8-13(18)17-15(9-12)22-6-7-23-17;/h8-9,11,14H,4-7,10,19H2,1-3H3;1H
InChIKeyYNCVVYDVFOJPNQ-UHFFFAOYSA-N
MW377.31 g/mol
LogP2.91
Rot. Bonds6

About N-(3-amino-4-methylpentyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylacetamide;hydrochloride

N-(3-amino-4-methylpentyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylacetamide;hydrochloride (PubChem CID 119658902) has the molecular formula C17H26Cl2N2O3 and a molecular weight of 377.31 g/mol. Its IUPAC name is N-(3-amino-4-methylpentyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylacetamide;hydrochloride.

Molecular Properties

Compound NameN-(3-amino-4-methylpentyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylacetamide;hydrochloride
PubChem CID119658902
Molecular FormulaC17H26Cl2N2O3
Molecular Weight377.31 g/mol
Exact Mass376.13
IUPAC NameN-(3-amino-4-methylpentyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylacetamide;hydrochloride
SMILESCC(C)C(N)CCN(C)C(=O)Cc1cc(Cl)c2c(c1)OCCO2.Cl
InChIInChI=1S/C17H25ClN2O3.ClH/c1-11(2)14(19)4-5-20(3)16(21)10-12-8-13(18)17-15(9-12)22-6-7-23-17;/h8-9,11,14H,4-7,10,19H2,1-3H3;1H
InChIKeyYNCVVYDVFOJPNQ-UHFFFAOYSA-N
XLogP2.91
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.31
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-amino-4-methylpentyl)-2-(4-chlorophenyl)-N-methylacetamide
CID 81484430
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-N-(2-phenoxyethyl)acetamide
CID 31947654
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 92752487
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
CID 38012081
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-cyanophenyl)methyl]-N-methylacetamide
CID 39861213
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methylpentyl)acetamide
CID 32628858
4-[[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-methylamino]methyl]-N-methylbenzamide
CID 17443282
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethoxyacetamide
CID 47129259
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-bis(2-cyanoethyl)acetamide
CID 51095530
N-(3-amino-4-methylpentyl)-2-(3-bromo-4-fluorophenyl)-N-methylacetamide;hydrochloride
CID 119659943
(2S)-2-amino-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119720739
N-(3-amino-4-methylpentyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methylpropanamide;hydrochloride
CID 119657872

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-methylpentyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylacetamide;hydrochloride?
The IUPAC name of N-(3-amino-4-methylpentyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylacetamide;hydrochloride (CID 119658902) is N-(3-amino-4-methylpentyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylacetamide;hydrochloride.
What is the SMILES notation for N-(3-amino-4-methylpentyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylacetamide;hydrochloride?
The canonical SMILES for N-(3-amino-4-methylpentyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylacetamide;hydrochloride is CC(C)C(N)CCN(C)C(=O)Cc1cc(Cl)c2c(c1)OCCO2.Cl.
What is the InChIKey of N-(3-amino-4-methylpentyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylacetamide;hydrochloride?
The InChIKey is YNCVVYDVFOJPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O3.ClH/c1-11(2)14(19)4-5-20(3)16(21)10-12-8-13(18)17-15(9-12)22-6-7-23-17;/h8-9,11,14H,4-7,10,19H2,1-3H3;1H.
What are the key properties of N-(3-amino-4-methylpentyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylacetamide;hydrochloride?
N-(3-amino-4-methylpentyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylacetamide;hydrochloride has a molecular weight of 377.31 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-methylpentyl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylacetamide;hydrochloride is sourced from PubChem (CID 119658902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).