ethane;4-(methylamino)-N-[[1-(4-methylpentyl)triazol-4-yl]methyl]butanamide;propanal

C19H39N5O2 — CID 171554916

IUPACethane;4-(methylamino)-N-[[1-(4-methylpentyl)triazol-4-yl]methyl]butanamide;propanal
SMILESCC.CCC=O.CNCCCC(=O)NCc1cn(CCCC(C)C)nn1
InChIInChI=1S/C14H27N5O.C3H6O.C2H6/c1-12(2)6-5-9-19-11-13(17-18-19)10-16-14(20)7-4-8-15-3;1-2-3-4;1-2/h11-12,15H,4-10H2,1-3H3,(H,16,20);3H,2H2,1H3;1-2H3
InChIKeyRVZBCXLJUUAVDY-UHFFFAOYSA-N
MW369.55 g/mol
LogP2.95
Rot. Bonds11

About ethane;4-(methylamino)-N-[[1-(4-methylpentyl)triazol-4-yl]methyl]butanamide;propanal

ethane;4-(methylamino)-N-[[1-(4-methylpentyl)triazol-4-yl]methyl]butanamide;propanal (PubChem CID 171554916) has the molecular formula C19H39N5O2 and a molecular weight of 369.55 g/mol. Its IUPAC name is ethane;4-(methylamino)-N-[[1-(4-methylpentyl)triazol-4-yl]methyl]butanamide;propanal.

Molecular Properties

Compound Nameethane;4-(methylamino)-N-[[1-(4-methylpentyl)triazol-4-yl]methyl]butanamide;propanal
PubChem CID171554916
Molecular FormulaC19H39N5O2
Molecular Weight369.55 g/mol
Exact Mass369.31
IUPAC Nameethane;4-(methylamino)-N-[[1-(4-methylpentyl)triazol-4-yl]methyl]butanamide;propanal
SMILESCC.CCC=O.CNCCCC(=O)NCc1cn(CCCC(C)C)nn1
InChIInChI=1S/C14H27N5O.C3H6O.C2H6/c1-12(2)6-5-9-19-11-13(17-18-19)10-16-14(20)7-4-8-15-3;1-2-3-4;1-2/h11-12,15H,4-10H2,1-3H3,(H,16,20);3H,2H2,1H3;1-2H3
InChIKeyRVZBCXLJUUAVDY-UHFFFAOYSA-N
XLogP2.95
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethane;N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]-1-(4-methylpentyl)triazole-4-carboxamide;propanal
CID 171554594
4,4-dimethyl-N-[[1-(5-oxopentyl)triazol-4-yl]methyl]pentanamide
CID 155323027
ethane;N-[2-(methylamino)ethyl]-2-[2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethylamino]acetamide
CID 176576322
2-[4-(methylaminomethyl)triazol-1-yl]-N-(6-methylheptan-2-yl)acetamide
CID 66194455
ethane;[1-[3-(ethylamino)propyl]triazol-4-yl]methylcarbamothioic S-acid
CID 156802536
N-(3-methylbutyl)-5-[4-(propan-2-yloxymethyl)triazol-1-yl]pentanamide;1-propan-2-yl-4-(propan-2-yloxymethyl)triazole
CID 158552228
3-[4-(methylaminomethyl)triazol-1-yl]propylurea
CID 156794759
N-[3-[4-(aminomethyl)triazol-1-yl]propyl]pentanamide
CID 167455307
2-[4-[(7-methyloctylamino)methyl]triazol-1-yl]ethanol
CID 66270359
4-(2-bromoethyl)-1-(4-methylpentyl)triazole
CID 83167910
ethane;N-[3-(4-ethyltriazol-1-yl)propyl]-6-phosphanylhexanamide
CID 153389003
N-[[1-[3-(2-methylbutylamino)-3-oxopropyl]triazol-4-yl]methyl]-4-oxohexanamide
CID 176953322

Frequently Asked Questions

What is the IUPAC name of ethane;4-(methylamino)-N-[[1-(4-methylpentyl)triazol-4-yl]methyl]butanamide;propanal?
The IUPAC name of ethane;4-(methylamino)-N-[[1-(4-methylpentyl)triazol-4-yl]methyl]butanamide;propanal (CID 171554916) is ethane;4-(methylamino)-N-[[1-(4-methylpentyl)triazol-4-yl]methyl]butanamide;propanal.
What is the SMILES notation for ethane;4-(methylamino)-N-[[1-(4-methylpentyl)triazol-4-yl]methyl]butanamide;propanal?
The canonical SMILES for ethane;4-(methylamino)-N-[[1-(4-methylpentyl)triazol-4-yl]methyl]butanamide;propanal is CC.CCC=O.CNCCCC(=O)NCc1cn(CCCC(C)C)nn1.
What is the InChIKey of ethane;4-(methylamino)-N-[[1-(4-methylpentyl)triazol-4-yl]methyl]butanamide;propanal?
The InChIKey is RVZBCXLJUUAVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N5O.C3H6O.C2H6/c1-12(2)6-5-9-19-11-13(17-18-19)10-16-14(20)7-4-8-15-3;1-2-3-4;1-2/h11-12,15H,4-10H2,1-3H3,(H,16,20);3H,2H2,1H3;1-2H3.
What are the key properties of ethane;4-(methylamino)-N-[[1-(4-methylpentyl)triazol-4-yl]methyl]butanamide;propanal?
ethane;4-(methylamino)-N-[[1-(4-methylpentyl)triazol-4-yl]methyl]butanamide;propanal has a molecular weight of 369.55 g/mol, XLogP of 2.95, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(methylamino)-N-[[1-(4-methylpentyl)triazol-4-yl]methyl]butanamide;propanal is sourced from PubChem (CID 171554916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).