N-(2-aminoethyl)-2-formyl-8-(oxan-2-yloxy)octanamide;ethane;N'-methylethane-1,2-diamine

C21H46N4O4 — CID 143167639

IUPACN-(2-aminoethyl)-2-formyl-8-(oxan-2-yloxy)octanamide;ethane;N'-methylethane-1,2-diamine
SMILESCC.CNCCN.NCCNC(=O)C(C=O)CCCCCCOC1CCCCO1
InChIInChI=1S/C16H30N2O4.C3H10N2.C2H6/c17-9-10-18-16(20)14(13-19)7-3-1-2-5-11-21-15-8-4-6-12-22-15;1-5-3-2-4;1-2/h13-15H,1-12,17H2,(H,18,20);5H,2-4H2,1H3;1-2H3
InChIKeyTYUSBANEYAAHHH-UHFFFAOYSA-N
MW418.62 g/mol
LogP1.56
Rot. Bonds14

About N-(2-aminoethyl)-2-formyl-8-(oxan-2-yloxy)octanamide;ethane;N'-methylethane-1,2-diamine

N-(2-aminoethyl)-2-formyl-8-(oxan-2-yloxy)octanamide;ethane;N'-methylethane-1,2-diamine (PubChem CID 143167639) has the molecular formula C21H46N4O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-formyl-8-(oxan-2-yloxy)octanamide;ethane;N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-formyl-8-(oxan-2-yloxy)octanamide;ethane;N'-methylethane-1,2-diamine
PubChem CID143167639
Molecular FormulaC21H46N4O4
Molecular Weight418.62 g/mol
Exact Mass418.35
IUPAC NameN-(2-aminoethyl)-2-formyl-8-(oxan-2-yloxy)octanamide;ethane;N'-methylethane-1,2-diamine
SMILESCC.CNCCN.NCCNC(=O)C(C=O)CCCCCCOC1CCCCO1
InChIInChI=1S/C16H30N2O4.C3H10N2.C2H6/c17-9-10-18-16(20)14(13-19)7-3-1-2-5-11-21-15-8-4-6-12-22-15;1-5-3-2-4;1-2/h13-15H,1-12,17H2,(H,18,20);5H,2-4H2,1H3;1-2H3
InChIKeyTYUSBANEYAAHHH-UHFFFAOYSA-N
XLogP1.56
TPSA128.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.62
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis(2-aminoethyl)-2-[6-(oxan-2-yloxy)hexyl]propanediamide
CID 59422079
2-(6-methylheptoxy)oxane
CID 139685112
6-[4-(oxan-2-yloxy)butylamino]hexyl 2-hexyldecanoate
CID 171652278
12-(oxan-2-yloxy)dodecan-1-amine
CID 170028710
2-[4-(oxan-2-yloxy)butyl]propanediamide
CID 67822555
(3R)-3-methyl-12-(oxan-2-yloxy)dodecanal
CID 10469994
2-amino-6-(oxan-2-yloxy)hexanoic acid
CID 146471509
methyl (E)-8-(oxan-2-yloxy)oct-2-enoate
CID 14937208
2-[4-(oxan-2-yloxy)butyl]decanoic acid
CID 177221724
methyl 6-(oxan-2-yloxy)hexanoate
CID 10955377
(3S)-8-(oxan-2-yloxy)octane-1,3-diol
CID 11831727
6-amino-2-[3-(oxan-2-yloxy)propyl]hexan-1-ol
CID 14986683

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-formyl-8-(oxan-2-yloxy)octanamide;ethane;N'-methylethane-1,2-diamine?
The IUPAC name of N-(2-aminoethyl)-2-formyl-8-(oxan-2-yloxy)octanamide;ethane;N'-methylethane-1,2-diamine (CID 143167639) is N-(2-aminoethyl)-2-formyl-8-(oxan-2-yloxy)octanamide;ethane;N'-methylethane-1,2-diamine.
What is the SMILES notation for N-(2-aminoethyl)-2-formyl-8-(oxan-2-yloxy)octanamide;ethane;N'-methylethane-1,2-diamine?
The canonical SMILES for N-(2-aminoethyl)-2-formyl-8-(oxan-2-yloxy)octanamide;ethane;N'-methylethane-1,2-diamine is CC.CNCCN.NCCNC(=O)C(C=O)CCCCCCOC1CCCCO1.
What is the InChIKey of N-(2-aminoethyl)-2-formyl-8-(oxan-2-yloxy)octanamide;ethane;N'-methylethane-1,2-diamine?
The InChIKey is TYUSBANEYAAHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O4.C3H10N2.C2H6/c17-9-10-18-16(20)14(13-19)7-3-1-2-5-11-21-15-8-4-6-12-22-15;1-5-3-2-4;1-2/h13-15H,1-12,17H2,(H,18,20);5H,2-4H2,1H3;1-2H3.
What are the key properties of N-(2-aminoethyl)-2-formyl-8-(oxan-2-yloxy)octanamide;ethane;N'-methylethane-1,2-diamine?
N-(2-aminoethyl)-2-formyl-8-(oxan-2-yloxy)octanamide;ethane;N'-methylethane-1,2-diamine has a molecular weight of 418.62 g/mol, XLogP of 1.56, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-formyl-8-(oxan-2-yloxy)octanamide;ethane;N'-methylethane-1,2-diamine is sourced from PubChem (CID 143167639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).