3-[ethylamino(sulfanyl)methyl]-4,6-dimethyl-N-(2-methylpropyl)-5-oxoheptanamide

C16H32N2O2S — CID 123400959

IUPAC3-[ethylamino(sulfanyl)methyl]-4,6-dimethyl-N-(2-methylpropyl)-5-oxoheptanamide
SMILESCCNC(S)C(CC(=O)NCC(C)C)C(C)C(=O)C(C)C
InChIInChI=1S/C16H32N2O2S/c1-7-17-16(21)13(12(6)15(20)11(4)5)8-14(19)18-9-10(2)3/h10-13,16-17,21H,7-9H2,1-6H3,(H,18,19)
InChIKeyCMDASIRHHHBDRU-UHFFFAOYSA-N
MW316.51 g/mol
LogP2.49
Rot. Bonds10

About 3-[ethylamino(sulfanyl)methyl]-4,6-dimethyl-N-(2-methylpropyl)-5-oxoheptanamide

3-[ethylamino(sulfanyl)methyl]-4,6-dimethyl-N-(2-methylpropyl)-5-oxoheptanamide (PubChem CID 123400959) has the molecular formula C16H32N2O2S and a molecular weight of 316.51 g/mol. Its IUPAC name is 3-[ethylamino(sulfanyl)methyl]-4,6-dimethyl-N-(2-methylpropyl)-5-oxoheptanamide.

Molecular Properties

Compound Name3-[ethylamino(sulfanyl)methyl]-4,6-dimethyl-N-(2-methylpropyl)-5-oxoheptanamide
PubChem CID123400959
Molecular FormulaC16H32N2O2S
Molecular Weight316.51 g/mol
Exact Mass316.22
IUPAC Name3-[ethylamino(sulfanyl)methyl]-4,6-dimethyl-N-(2-methylpropyl)-5-oxoheptanamide
SMILESCCNC(S)C(CC(=O)NCC(C)C)C(C)C(=O)C(C)C
InChIInChI=1S/C16H32N2O2S/c1-7-17-16(21)13(12(6)15(20)11(4)5)8-14(19)18-9-10(2)3/h10-13,16-17,21H,7-9H2,1-6H3,(H,18,19)
InChIKeyCMDASIRHHHBDRU-UHFFFAOYSA-N
XLogP2.49
TPSA58.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.51
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[ethylamino(sulfanyl)methyl]-4,6-dimethyl-N-(2-methylpropyl)-5-oxoheptanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methyl-N,3-bis(2-methylpropyl)-4-oxohexanamide
CID 159197517
(2S)-2,4-bis(2-methylpropylamino)-4-oxobutanoic acid
CID 2211191
(3S)-3-(ethylamino)-5-methyl-4-oxohexanoic acid
CID 118182775
4-[3-(ethylamino)butoxy]-N-(2-methylpropyl)pentanamide
CID 167080036
3-[3-(ethylamino)butanoylamino]-2-methylpropanoic acid
CID 62833119
2,7-dimethyloctan-4-one;methane;3-methyl-N-(2-methylpropyl)butanamide
CID 158240408
3-cyano-N-(2-methylpropyl)butanamide
CID 82111297
3-(ethylamino)-N-(2-methylpropyl)propanamide
CID 62832271
4-[3-(ethylamino)butanoylamino]-3-methylbutanoic acid
CID 81073006
N-(2-methylpropyl)-4-(propan-2-ylamino)butanamide
CID 60850925
3-(ethylamino)-N-(3-ethyl-2-hydroxypentyl)butanamide
CID 114168522
1-(2-methylpropyl)-3-(2-sulfanylpropyl)urea
CID 163779477

Frequently Asked Questions

What is the IUPAC name of 3-[ethylamino(sulfanyl)methyl]-4,6-dimethyl-N-(2-methylpropyl)-5-oxoheptanamide?
The IUPAC name of 3-[ethylamino(sulfanyl)methyl]-4,6-dimethyl-N-(2-methylpropyl)-5-oxoheptanamide (CID 123400959) is 3-[ethylamino(sulfanyl)methyl]-4,6-dimethyl-N-(2-methylpropyl)-5-oxoheptanamide.
What is the SMILES notation for 3-[ethylamino(sulfanyl)methyl]-4,6-dimethyl-N-(2-methylpropyl)-5-oxoheptanamide?
The canonical SMILES for 3-[ethylamino(sulfanyl)methyl]-4,6-dimethyl-N-(2-methylpropyl)-5-oxoheptanamide is CCNC(S)C(CC(=O)NCC(C)C)C(C)C(=O)C(C)C.
What is the InChIKey of 3-[ethylamino(sulfanyl)methyl]-4,6-dimethyl-N-(2-methylpropyl)-5-oxoheptanamide?
The InChIKey is CMDASIRHHHBDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O2S/c1-7-17-16(21)13(12(6)15(20)11(4)5)8-14(19)18-9-10(2)3/h10-13,16-17,21H,7-9H2,1-6H3,(H,18,19).
What are the key properties of 3-[ethylamino(sulfanyl)methyl]-4,6-dimethyl-N-(2-methylpropyl)-5-oxoheptanamide?
3-[ethylamino(sulfanyl)methyl]-4,6-dimethyl-N-(2-methylpropyl)-5-oxoheptanamide has a molecular weight of 316.51 g/mol, XLogP of 2.49, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethylamino(sulfanyl)methyl]-4,6-dimethyl-N-(2-methylpropyl)-5-oxoheptanamide is sourced from PubChem (CID 123400959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).