N-(3-methylbutyl)-3-[3-[3-[2-(1-sulfanylethylamino)ethoxy]propanoylamino]propoxy]propanamide

C18H37N3O4S — CID 170022349

IUPACN-(3-methylbutyl)-3-[3-[3-[2-(1-sulfanylethylamino)ethoxy]propanoylamino]propoxy]propanamide
SMILESCC(C)CCNC(=O)CCOCCCNC(=O)CCOCCNC(C)S
InChIInChI=1S/C18H37N3O4S/c1-15(2)5-9-21-18(23)6-12-24-11-4-8-20-17(22)7-13-25-14-10-19-16(3)26/h15-16,19,26H,4-14H2,1-3H3,(H,20,22)(H,21,23)
InChIKeyXBBNNFWQGMNDHM-UHFFFAOYSA-N
MW391.58 g/mol
LogP1.33
Rot. Bonds17

About N-(3-methylbutyl)-3-[3-[3-[2-(1-sulfanylethylamino)ethoxy]propanoylamino]propoxy]propanamide

N-(3-methylbutyl)-3-[3-[3-[2-(1-sulfanylethylamino)ethoxy]propanoylamino]propoxy]propanamide (PubChem CID 170022349) has the molecular formula C18H37N3O4S and a molecular weight of 391.58 g/mol. Its IUPAC name is N-(3-methylbutyl)-3-[3-[3-[2-(1-sulfanylethylamino)ethoxy]propanoylamino]propoxy]propanamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-3-[3-[3-[2-(1-sulfanylethylamino)ethoxy]propanoylamino]propoxy]propanamide
PubChem CID170022349
Molecular FormulaC18H37N3O4S
Molecular Weight391.58 g/mol
Exact Mass391.25
IUPAC NameN-(3-methylbutyl)-3-[3-[3-[2-(1-sulfanylethylamino)ethoxy]propanoylamino]propoxy]propanamide
SMILESCC(C)CCNC(=O)CCOCCCNC(=O)CCOCCNC(C)S
InChIInChI=1S/C18H37N3O4S/c1-15(2)5-9-21-18(23)6-12-24-11-4-8-20-17(22)7-13-25-14-10-19-16(3)26/h15-16,19,26H,4-14H2,1-3H3,(H,20,22)(H,21,23)
InChIKeyXBBNNFWQGMNDHM-UHFFFAOYSA-N
XLogP1.33
TPSA88.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.58
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(3-methylbutyl)-3-[2-[3-[2-(sulfanylamino)ethoxy]propanoylamino]ethoxy]propanamide
CID 170123968
N-(3-methylbutyl)-3-(4-propan-2-yloxybutoxy)propanamide
CID 134351969
N-(3-methylbutyl)-3-(2-propoxyethoxy)propanamide
CID 167117369
6-methyl-N-[2-[2-[2-[2-[2-[2-[3-(3-methylbutylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-oxoheptanamide
CID 176717444
6-methyl-N-[3-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]propyl]heptanamide
CID 130253038
N-(4-methylpentyl)-3-[3-(2-methylpropylamino)-3-oxopropoxy]propanamide
CID 177260511
N'-(3-methylbutyl)-N-(3-propan-2-yloxypropyl)butanediamide
CID 5167473
4-methyl-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 171803932
N,N'-bis(3-methylbutyl)hexanediamide
CID 5045138
3-methyl-N-[2-[2-[2-[3-(4-methylpentylamino)-3-oxopropoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 168959082
N-(2-methoxyethyl)-3-(3-methylbutoxy)propanamide
CID 166039715
N-ethyl-3-[3-(propan-2-ylamino)propoxy]propanamide
CID 62342053

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-3-[3-[3-[2-(1-sulfanylethylamino)ethoxy]propanoylamino]propoxy]propanamide?
The IUPAC name of N-(3-methylbutyl)-3-[3-[3-[2-(1-sulfanylethylamino)ethoxy]propanoylamino]propoxy]propanamide (CID 170022349) is N-(3-methylbutyl)-3-[3-[3-[2-(1-sulfanylethylamino)ethoxy]propanoylamino]propoxy]propanamide.
What is the SMILES notation for N-(3-methylbutyl)-3-[3-[3-[2-(1-sulfanylethylamino)ethoxy]propanoylamino]propoxy]propanamide?
The canonical SMILES for N-(3-methylbutyl)-3-[3-[3-[2-(1-sulfanylethylamino)ethoxy]propanoylamino]propoxy]propanamide is CC(C)CCNC(=O)CCOCCCNC(=O)CCOCCNC(C)S.
What is the InChIKey of N-(3-methylbutyl)-3-[3-[3-[2-(1-sulfanylethylamino)ethoxy]propanoylamino]propoxy]propanamide?
The InChIKey is XBBNNFWQGMNDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N3O4S/c1-15(2)5-9-21-18(23)6-12-24-11-4-8-20-17(22)7-13-25-14-10-19-16(3)26/h15-16,19,26H,4-14H2,1-3H3,(H,20,22)(H,21,23).
What are the key properties of N-(3-methylbutyl)-3-[3-[3-[2-(1-sulfanylethylamino)ethoxy]propanoylamino]propoxy]propanamide?
N-(3-methylbutyl)-3-[3-[3-[2-(1-sulfanylethylamino)ethoxy]propanoylamino]propoxy]propanamide has a molecular weight of 391.58 g/mol, XLogP of 1.33, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-3-[3-[3-[2-(1-sulfanylethylamino)ethoxy]propanoylamino]propoxy]propanamide is sourced from PubChem (CID 170022349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).