3-[(butan-2-ylamino)methyl]-N-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-5-methyl-4-oxohexanamide

C19H40N4O2 — CID 155715681

IUPAC3-[(butan-2-ylamino)methyl]-N-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-5-methyl-4-oxohexanamide
SMILESCCC(C)NCC(CC(=O)NCCN(C)CCN(C)C)C(=O)C(C)C
InChIInChI=1S/C19H40N4O2/c1-8-16(4)21-14-17(19(25)15(2)3)13-18(24)20-9-10-23(7)12-11-22(5)6/h15-17,21H,8-14H2,1-7H3,(H,20,24)
InChIKeyXGRQFQBFCGTXIK-UHFFFAOYSA-N
MW356.56 g/mol
LogP1.22
Rot. Bonds14

About 3-[(butan-2-ylamino)methyl]-N-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-5-methyl-4-oxohexanamide

3-[(butan-2-ylamino)methyl]-N-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-5-methyl-4-oxohexanamide (PubChem CID 155715681) has the molecular formula C19H40N4O2 and a molecular weight of 356.56 g/mol. Its IUPAC name is 3-[(butan-2-ylamino)methyl]-N-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-5-methyl-4-oxohexanamide.

Molecular Properties

Compound Name3-[(butan-2-ylamino)methyl]-N-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-5-methyl-4-oxohexanamide
PubChem CID155715681
Molecular FormulaC19H40N4O2
Molecular Weight356.56 g/mol
Exact Mass356.32
IUPAC Name3-[(butan-2-ylamino)methyl]-N-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-5-methyl-4-oxohexanamide
SMILESCCC(C)NCC(CC(=O)NCCN(C)CCN(C)C)C(=O)C(C)C
InChIInChI=1S/C19H40N4O2/c1-8-16(4)21-14-17(19(25)15(2)3)13-18(24)20-9-10-23(7)12-11-22(5)6/h15-17,21H,8-14H2,1-7H3,(H,20,24)
InChIKeyXGRQFQBFCGTXIK-UHFFFAOYSA-N
XLogP1.22
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.56
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-N,13-N-dibutyl-9-[2-(butylamino)-2-oxoethyl]-1-N,6-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-4,8,11-trioxopentadecane-1,2,6,13-tetracarboxamide
CID 167701707
N-[3-(dimethylamino)propyl]-3-(ethylamino)butanamide
CID 62839311
N-[2-[ethyl(methyl)amino]ethyl]-3-methylbutanamide
CID 146890842
3-methyl-N-[2-[methyl-[2-(2-methylpropylcarbamoylamino)ethyl]amino]ethyl]butanamide
CID 167068474
N-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-ethylbutanamide
CID 112991411
5-[2-[ethyl(methyl)amino]ethylamino]-3-methyl-5-oxopentanoic acid
CID 62963726
2-[[(2S)-butan-2-yl]amino]-N-[2-[[2-[[(2R)-butan-2-yl]amino]acetyl]amino]ethyl]acetamide
CID 26058062
2-N-butyl-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-11-ethyl-4,4,9,9-tetramethyl-5,10,13-trioxoheptadecane-1,2,7-tricarboxamide
CID 167561779
2-(butan-2-ylamino)-N-[2-[cyclopropyl(methyl)amino]ethyl]acetamide
CID 62979214
5-methyl-N,3-bis(2-methylpropyl)-4-oxohexanamide
CID 159197517
N-[2-[ethyl(methyl)amino]ethyl]-2-methylbutanamide
CID 20730110
2-[2-(butylamino)acetyl]-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-4,4,9,9,13,13-hexamethyl-16-N-(4-methylpentyl)-11-[2-(4-methylpentylamino)-2-oxoethyl]-5,10,14-trioxooctadecane-1,7,16-tricarboxamide
CID 167685526

Frequently Asked Questions

What is the IUPAC name of 3-[(butan-2-ylamino)methyl]-N-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-5-methyl-4-oxohexanamide?
The IUPAC name of 3-[(butan-2-ylamino)methyl]-N-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-5-methyl-4-oxohexanamide (CID 155715681) is 3-[(butan-2-ylamino)methyl]-N-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-5-methyl-4-oxohexanamide.
What is the SMILES notation for 3-[(butan-2-ylamino)methyl]-N-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-5-methyl-4-oxohexanamide?
The canonical SMILES for 3-[(butan-2-ylamino)methyl]-N-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-5-methyl-4-oxohexanamide is CCC(C)NCC(CC(=O)NCCN(C)CCN(C)C)C(=O)C(C)C.
What is the InChIKey of 3-[(butan-2-ylamino)methyl]-N-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-5-methyl-4-oxohexanamide?
The InChIKey is XGRQFQBFCGTXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40N4O2/c1-8-16(4)21-14-17(19(25)15(2)3)13-18(24)20-9-10-23(7)12-11-22(5)6/h15-17,21H,8-14H2,1-7H3,(H,20,24).
What are the key properties of 3-[(butan-2-ylamino)methyl]-N-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-5-methyl-4-oxohexanamide?
3-[(butan-2-ylamino)methyl]-N-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-5-methyl-4-oxohexanamide has a molecular weight of 356.56 g/mol, XLogP of 1.22, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(butan-2-ylamino)methyl]-N-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-5-methyl-4-oxohexanamide is sourced from PubChem (CID 155715681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).