N-[[3-[ethyl-[(Z)-pent-3-enyl]amino]-2-hydroxypropyl]iminomethyl]-N'-methylmethanimidamide

C13H26N4O — CID 90248273

IUPACN-[[3-[ethyl-[(Z)-pent-3-enyl]amino]-2-hydroxypropyl]iminomethyl]-N'-methylmethanimidamide
SMILESC/C=C\CCN(CC)CC(O)C/N=C/N/C=N/C
InChIInChI=1S/C13H26N4O/c1-4-6-7-8-17(5-2)10-13(18)9-15-12-16-11-14-3/h4,6,11-13,18H,5,7-10H2,1-3H3,(H,14,15,16)/b6-4-
InChIKeyYDJCCNGTLUVUJV-XQRVVYSFSA-N
MW254.38 g/mol
LogP0.91
Rot. Bonds10

About N-[[3-[ethyl-[(Z)-pent-3-enyl]amino]-2-hydroxypropyl]iminomethyl]-N'-methylmethanimidamide

N-[[3-[ethyl-[(Z)-pent-3-enyl]amino]-2-hydroxypropyl]iminomethyl]-N'-methylmethanimidamide (PubChem CID 90248273) has the molecular formula C13H26N4O and a molecular weight of 254.38 g/mol. Its IUPAC name is N-[[3-[ethyl-[(Z)-pent-3-enyl]amino]-2-hydroxypropyl]iminomethyl]-N'-methylmethanimidamide.

Molecular Properties

Compound NameN-[[3-[ethyl-[(Z)-pent-3-enyl]amino]-2-hydroxypropyl]iminomethyl]-N'-methylmethanimidamide
PubChem CID90248273
Molecular FormulaC13H26N4O
Molecular Weight254.38 g/mol
Exact Mass254.21
IUPAC NameN-[[3-[ethyl-[(Z)-pent-3-enyl]amino]-2-hydroxypropyl]iminomethyl]-N'-methylmethanimidamide
SMILESC/C=C\CCN(CC)CC(O)C/N=C/N/C=N/C
InChIInChI=1S/C13H26N4O/c1-4-6-7-8-17(5-2)10-13(18)9-15-12-16-11-14-3/h4,6,11-13,18H,5,7-10H2,1-3H3,(H,14,15,16)/b6-4-
InChIKeyYDJCCNGTLUVUJV-XQRVVYSFSA-N
XLogP0.91
TPSA60.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[ethyl-[(Z)-pent-3-enyl]amino]-2-hydroxypropyl]iminomethyl]-N'-methylmethanimidamide?
The IUPAC name of N-[[3-[ethyl-[(Z)-pent-3-enyl]amino]-2-hydroxypropyl]iminomethyl]-N'-methylmethanimidamide (CID 90248273) is N-[[3-[ethyl-[(Z)-pent-3-enyl]amino]-2-hydroxypropyl]iminomethyl]-N'-methylmethanimidamide.
What is the SMILES notation for N-[[3-[ethyl-[(Z)-pent-3-enyl]amino]-2-hydroxypropyl]iminomethyl]-N'-methylmethanimidamide?
The canonical SMILES for N-[[3-[ethyl-[(Z)-pent-3-enyl]amino]-2-hydroxypropyl]iminomethyl]-N'-methylmethanimidamide is C/C=C\CCN(CC)CC(O)C/N=C/N/C=N/C.
What is the InChIKey of N-[[3-[ethyl-[(Z)-pent-3-enyl]amino]-2-hydroxypropyl]iminomethyl]-N'-methylmethanimidamide?
The InChIKey is YDJCCNGTLUVUJV-XQRVVYSFSA-N. The full InChI is InChI=1S/C13H26N4O/c1-4-6-7-8-17(5-2)10-13(18)9-15-12-16-11-14-3/h4,6,11-13,18H,5,7-10H2,1-3H3,(H,14,15,16)/b6-4-.
What are the key properties of N-[[3-[ethyl-[(Z)-pent-3-enyl]amino]-2-hydroxypropyl]iminomethyl]-N'-methylmethanimidamide?
N-[[3-[ethyl-[(Z)-pent-3-enyl]amino]-2-hydroxypropyl]iminomethyl]-N'-methylmethanimidamide has a molecular weight of 254.38 g/mol, XLogP of 0.91, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[ethyl-[(Z)-pent-3-enyl]amino]-2-hydroxypropyl]iminomethyl]-N'-methylmethanimidamide is sourced from PubChem (CID 90248273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).