N-[3-(aminomethyl)pentan-3-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide

C17H26N2O3S — CID 119570732

IUPACN-[3-(aminomethyl)pentan-3-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
SMILESCCC(CC)(CN)NC(=O)CCSc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H26N2O3S/c1-3-17(4-2,12-18)19-16(20)7-10-23-13-5-6-14-15(11-13)22-9-8-21-14/h5-6,11H,3-4,7-10,12,18H2,1-2H3,(H,19,20)
InChIKeyNAJNLXVQDTWMPT-UHFFFAOYSA-N
MW338.47 g/mol
LogP2.57
Rot. Bonds8

About N-[3-(aminomethyl)pentan-3-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide

N-[3-(aminomethyl)pentan-3-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide (PubChem CID 119570732) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
PubChem CID119570732
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
SMILESCCC(CC)(CN)NC(=O)CCSc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H26N2O3S/c1-3-17(4-2,12-18)19-16(20)7-10-23-13-5-6-14-15(11-13)22-9-8-21-14/h5-6,11H,3-4,7-10,12,18H2,1-2H3,(H,19,20)
InChIKeyNAJNLXVQDTWMPT-UHFFFAOYSA-N
XLogP2.57
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-amino-2,3-dimethylbutan-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 119607212
N-(2-amino-2-ethylbutyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 119642255
N-(2-amino-2-ethylbutyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride
CID 119642254
N-(2-amino-2-methylpropyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 119628774
N-[3-(aminomethyl)pentan-3-yl]-3-(4-chlorophenyl)sulfanylpropanamide;hydrochloride
CID 119570011
N-[(2S)-1-aminopropan-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride
CID 120505796
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(ethylamino)ethyl]propanamide
CID 119507618
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(ethylamino)ethyl]propanamide;hydrochloride
CID 119507617
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-pyrrolidin-3-ylpropanamide
CID 119452447
N-(4-aminocyclohexyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride
CID 119477281
(2S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoylamino]hexanoic acid
CID 120615350
N-(2-amino-1-cyclopropylethyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 119615217

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide (CID 119570732) is N-[3-(aminomethyl)pentan-3-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide is CCC(CC)(CN)NC(=O)CCSc1ccc2c(c1)OCCO2.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide?
The InChIKey is NAJNLXVQDTWMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-3-17(4-2,12-18)19-16(20)7-10-23-13-5-6-14-15(11-13)22-9-8-21-14/h5-6,11H,3-4,7-10,12,18H2,1-2H3,(H,19,20).
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide?
N-[3-(aminomethyl)pentan-3-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide has a molecular weight of 338.47 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide is sourced from PubChem (CID 119570732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).