3-[[6-(butan-2-ylideneamino)-2-methylhexanoyl]amino]-N,N'-dimethylpentanediamide

C18H34N4O3 — CID 91460623

IUPAC3-[[6-(butan-2-ylideneamino)-2-methylhexanoyl]amino]-N,N'-dimethylpentanediamide
SMILESCC/C(C)=N/CCCCC(C)C(=O)NC(CC(=O)NC)CC(=O)NC
InChIInChI=1S/C18H34N4O3/c1-6-14(3)21-10-8-7-9-13(2)18(25)22-15(11-16(23)19-4)12-17(24)20-5/h13,15H,6-12H2,1-5H3,(H,19,23)(H,20,24)(H,22,25)/b21-14+
InChIKeyABHHWWMLTDTEOH-KGENOOAVSA-N
MW354.50 g/mol
LogP1.42
Rot. Bonds12

About 3-[[6-(butan-2-ylideneamino)-2-methylhexanoyl]amino]-N,N'-dimethylpentanediamide

3-[[6-(butan-2-ylideneamino)-2-methylhexanoyl]amino]-N,N'-dimethylpentanediamide (PubChem CID 91460623) has the molecular formula C18H34N4O3 and a molecular weight of 354.50 g/mol. Its IUPAC name is 3-[[6-(butan-2-ylideneamino)-2-methylhexanoyl]amino]-N,N'-dimethylpentanediamide.

Molecular Properties

Compound Name3-[[6-(butan-2-ylideneamino)-2-methylhexanoyl]amino]-N,N'-dimethylpentanediamide
PubChem CID91460623
Molecular FormulaC18H34N4O3
Molecular Weight354.50 g/mol
Exact Mass354.26
IUPAC Name3-[[6-(butan-2-ylideneamino)-2-methylhexanoyl]amino]-N,N'-dimethylpentanediamide
SMILESCC/C(C)=N/CCCCC(C)C(=O)NC(CC(=O)NC)CC(=O)NC
InChIInChI=1S/C18H34N4O3/c1-6-14(3)21-10-8-7-9-13(2)18(25)22-15(11-16(23)19-4)12-17(24)20-5/h13,15H,6-12H2,1-5H3,(H,19,23)(H,20,24)(H,22,25)/b21-14+
InChIKeyABHHWWMLTDTEOH-KGENOOAVSA-N
XLogP1.42
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-methyl-7-[1-(octadecylamino)propyl]-2,3,4,7-tetrahydro-1H-1,5-diazocin-8-one
CID 20527054
7-[1-(dodecylamino)propyl]-6-methyl-2,3,4,7-tetrahydro-1H-1,5-diazocin-8-one
CID 20527057
N-(6-amino-5-methyl-6-oxohexyl)-N'-[5-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]-3-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]pentyl]pentanediamide
CID 57823826
N-[(5S)-6-amino-5-methyl-6-oxohexyl]-N'-[1,3-bis[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide
CID 58194827
N'-[3-[(3R)-2,6-dioxo-1,5-diazacycloundec-3-yl]propyl]propanimidamide
CID 68011955
N-[2-[[3-(2-aminoethylamino)-3-methylbutyl]amino]-2-methylpropyl]-4-imino-5-methylhexanamide
CID 90699694
(2S)-2-amino-N-[4-[4-(3-aminopropylimino)butylamino]butyl]-6-(4-methylpentylamino)hexanamide
CID 164102719
N-[(5S)-6-amino-5-methyl-6-oxohexyl]-N'-[1,3-bis[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]propan-2-yl]pentanediamide
CID 123869068

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(butan-2-ylideneamino)-2-methylhexanoyl]amino]-N,N'-dimethylpentanediamide?
The IUPAC name of 3-[[6-(butan-2-ylideneamino)-2-methylhexanoyl]amino]-N,N'-dimethylpentanediamide (CID 91460623) is 3-[[6-(butan-2-ylideneamino)-2-methylhexanoyl]amino]-N,N'-dimethylpentanediamide.
What is the SMILES notation for 3-[[6-(butan-2-ylideneamino)-2-methylhexanoyl]amino]-N,N'-dimethylpentanediamide?
The canonical SMILES for 3-[[6-(butan-2-ylideneamino)-2-methylhexanoyl]amino]-N,N'-dimethylpentanediamide is CC/C(C)=N/CCCCC(C)C(=O)NC(CC(=O)NC)CC(=O)NC.
What is the InChIKey of 3-[[6-(butan-2-ylideneamino)-2-methylhexanoyl]amino]-N,N'-dimethylpentanediamide?
The InChIKey is ABHHWWMLTDTEOH-KGENOOAVSA-N. The full InChI is InChI=1S/C18H34N4O3/c1-6-14(3)21-10-8-7-9-13(2)18(25)22-15(11-16(23)19-4)12-17(24)20-5/h13,15H,6-12H2,1-5H3,(H,19,23)(H,20,24)(H,22,25)/b21-14+.
What are the key properties of 3-[[6-(butan-2-ylideneamino)-2-methylhexanoyl]amino]-N,N'-dimethylpentanediamide?
3-[[6-(butan-2-ylideneamino)-2-methylhexanoyl]amino]-N,N'-dimethylpentanediamide has a molecular weight of 354.50 g/mol, XLogP of 1.42, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(butan-2-ylideneamino)-2-methylhexanoyl]amino]-N,N'-dimethylpentanediamide is sourced from PubChem (CID 91460623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).