6-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-6-oxohexanoic acid

C14H27N3O4 — CID 102994623

IUPAC6-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-6-oxohexanoic acid
SMILESCCN(CCCN(C)C)C(=O)NC(=O)CCCCC(=O)O
InChIInChI=1S/C14H27N3O4/c1-4-17(11-7-10-16(2)3)14(21)15-12(18)8-5-6-9-13(19)20/h4-11H2,1-3H3,(H,19,20)(H,15,18,21)
InChIKeyIXWKORQQZOPRCK-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.14
Rot. Bonds10

About 6-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-6-oxohexanoic acid

6-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-6-oxohexanoic acid (PubChem CID 102994623) has the molecular formula C14H27N3O4 and a molecular weight of 301.39 g/mol. Its IUPAC name is 6-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-6-oxohexanoic acid
PubChem CID102994623
Molecular FormulaC14H27N3O4
Molecular Weight301.39 g/mol
Exact Mass301.20
IUPAC Name6-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-6-oxohexanoic acid
SMILESCCN(CCCN(C)C)C(=O)NC(=O)CCCCC(=O)O
InChIInChI=1S/C14H27N3O4/c1-4-17(11-7-10-16(2)3)14(21)15-12(18)8-5-6-9-13(19)20/h4-11H2,1-3H3,(H,19,20)(H,15,18,21)
InChIKeyIXWKORQQZOPRCK-UHFFFAOYSA-N
XLogP1.14
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-5-oxopentanoic acid
CID 102994626
5-[[2-ethoxyethyl(ethyl)carbamoyl]amino]-5-oxopentanoic acid
CID 55228085
5-(dibutylcarbamoylamino)-5-oxopentanoic acid
CID 28983456
4-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 63700596
5-[[ethyl(methyl)carbamoyl]amino]-5-oxopentanoic acid
CID 43263658
6-[bis(2-methylpropyl)carbamoylamino]-6-oxohexanoic acid
CID 61378859
10-[3-(dimethylamino)propylamino]-10-oxodecanoic acid
CID 51038580
6-[[methyl(propan-2-yl)carbamoyl]amino]-6-oxohexanoic acid
CID 43447310
6-[[2-methoxyethyl(methyl)carbamoyl]amino]-6-oxohexanoic acid
CID 61428231
N,N-dimethylicosan-1-amine;hexanoic acid
CID 174595283
bis(octanoic acid);N,N,N',N'-tetramethylethane-1,2-diamine;zinc
CID 175605017
10-[2-(dimethylamino)ethylamino]-10-oxodecanoic acid
CID 51038800

Frequently Asked Questions

What is the IUPAC name of 6-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-6-oxohexanoic acid?
The IUPAC name of 6-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-6-oxohexanoic acid (CID 102994623) is 6-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-6-oxohexanoic acid?
The canonical SMILES for 6-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-6-oxohexanoic acid is CCN(CCCN(C)C)C(=O)NC(=O)CCCCC(=O)O.
What is the InChIKey of 6-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-6-oxohexanoic acid?
The InChIKey is IXWKORQQZOPRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O4/c1-4-17(11-7-10-16(2)3)14(21)15-12(18)8-5-6-9-13(19)20/h4-11H2,1-3H3,(H,19,20)(H,15,18,21).
What are the key properties of 6-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-6-oxohexanoic acid?
6-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-6-oxohexanoic acid has a molecular weight of 301.39 g/mol, XLogP of 1.14, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 102994623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).