N-(3-amino-4-methylpentyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylpropanamide

C19H30N2O3S — CID 119659307

IUPACN-(3-amino-4-methylpentyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylpropanamide
SMILESCC(C)C(N)CCN(C)C(=O)CCSc1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H30N2O3S/c1-14(2)16(20)7-9-21(3)19(22)8-12-25-15-5-6-17-18(13-15)24-11-4-10-23-17/h5-6,13-14,16H,4,7-12,20H2,1-3H3
InChIKeyCJUJPJQWERXMBX-UHFFFAOYSA-N
MW366.53 g/mol
LogP3.16
Rot. Bonds8

About N-(3-amino-4-methylpentyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylpropanamide

N-(3-amino-4-methylpentyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylpropanamide (PubChem CID 119659307) has the molecular formula C19H30N2O3S and a molecular weight of 366.53 g/mol. Its IUPAC name is N-(3-amino-4-methylpentyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylpropanamide.

Molecular Properties

Compound NameN-(3-amino-4-methylpentyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylpropanamide
PubChem CID119659307
Molecular FormulaC19H30N2O3S
Molecular Weight366.53 g/mol
Exact Mass366.20
IUPAC NameN-(3-amino-4-methylpentyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylpropanamide
SMILESCC(C)C(N)CCN(C)C(=O)CCSc1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H30N2O3S/c1-14(2)16(20)7-9-21(3)19(22)8-12-25-15-5-6-17-18(13-15)24-11-4-10-23-17/h5-6,13-14,16H,4,7-12,20H2,1-3H3
InChIKeyCJUJPJQWERXMBX-UHFFFAOYSA-N
XLogP3.16
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-methylpentyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylpropanamide?
The IUPAC name of N-(3-amino-4-methylpentyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylpropanamide (CID 119659307) is N-(3-amino-4-methylpentyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylpropanamide.
What is the SMILES notation for N-(3-amino-4-methylpentyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylpropanamide?
The canonical SMILES for N-(3-amino-4-methylpentyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylpropanamide is CC(C)C(N)CCN(C)C(=O)CCSc1ccc2c(c1)OCCCO2.
What is the InChIKey of N-(3-amino-4-methylpentyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylpropanamide?
The InChIKey is CJUJPJQWERXMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3S/c1-14(2)16(20)7-9-21(3)19(22)8-12-25-15-5-6-17-18(13-15)24-11-4-10-23-17/h5-6,13-14,16H,4,7-12,20H2,1-3H3.
What are the key properties of N-(3-amino-4-methylpentyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylpropanamide?
N-(3-amino-4-methylpentyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylpropanamide has a molecular weight of 366.53 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-methylpentyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylpropanamide is sourced from PubChem (CID 119659307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).