N-[amino-[4-(2-pyrrolidin-1-ylethoxy)anilino]methylidene]-2-methyl-N'-(oxan-2-ylmethyl)prop-2-enimidamide

C23H35N5O2 — CID 146187106

IUPACN-[amino-[4-(2-pyrrolidin-1-ylethoxy)anilino]methylidene]-2-methyl-N'-(oxan-2-ylmethyl)prop-2-enimidamide
SMILESC=C(C)C(/N=C(\N)Nc1ccc(OCCN2CCCC2)cc1)=N\CC1CCCCO1
InChIInChI=1S/C23H35N5O2/c1-18(2)22(25-17-21-7-3-6-15-29-21)27-23(24)26-19-8-10-20(11-9-19)30-16-14-28-12-4-5-13-28/h8-11,21H,1,3-7,12-17H2,2H3,(H3,24,25,26,27)
InChIKeyMTDVKGWWFKFYRP-UHFFFAOYSA-N
MW413.57 g/mol
LogP3.43
Rot. Bonds8

About N-[amino-[4-(2-pyrrolidin-1-ylethoxy)anilino]methylidene]-2-methyl-N'-(oxan-2-ylmethyl)prop-2-enimidamide

N-[amino-[4-(2-pyrrolidin-1-ylethoxy)anilino]methylidene]-2-methyl-N'-(oxan-2-ylmethyl)prop-2-enimidamide (PubChem CID 146187106) has the molecular formula C23H35N5O2 and a molecular weight of 413.57 g/mol. Its IUPAC name is N-[amino-[4-(2-pyrrolidin-1-ylethoxy)anilino]methylidene]-2-methyl-N'-(oxan-2-ylmethyl)prop-2-enimidamide.

Molecular Properties

Compound NameN-[amino-[4-(2-pyrrolidin-1-ylethoxy)anilino]methylidene]-2-methyl-N'-(oxan-2-ylmethyl)prop-2-enimidamide
PubChem CID146187106
Molecular FormulaC23H35N5O2
Molecular Weight413.57 g/mol
Exact Mass413.28
IUPAC NameN-[amino-[4-(2-pyrrolidin-1-ylethoxy)anilino]methylidene]-2-methyl-N'-(oxan-2-ylmethyl)prop-2-enimidamide
SMILESC=C(C)C(/N=C(\N)Nc1ccc(OCCN2CCCC2)cc1)=N\CC1CCCCO1
InChIInChI=1S/C23H35N5O2/c1-18(2)22(25-17-21-7-3-6-15-29-21)27-23(24)26-19-8-10-20(11-9-19)30-16-14-28-12-4-5-13-28/h8-11,21H,1,3-7,12-17H2,2H3,(H3,24,25,26,27)
InChIKeyMTDVKGWWFKFYRP-UHFFFAOYSA-N
XLogP3.43
TPSA84.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 53.43
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[amino-[4-(2-pyrrolidin-1-ylethoxy)anilino]methylidene]-2-methyl-N'-(oxan-2-ylmethyl)prop-2-enimidamide?
The IUPAC name of N-[amino-[4-(2-pyrrolidin-1-ylethoxy)anilino]methylidene]-2-methyl-N'-(oxan-2-ylmethyl)prop-2-enimidamide (CID 146187106) is N-[amino-[4-(2-pyrrolidin-1-ylethoxy)anilino]methylidene]-2-methyl-N'-(oxan-2-ylmethyl)prop-2-enimidamide.
What is the SMILES notation for N-[amino-[4-(2-pyrrolidin-1-ylethoxy)anilino]methylidene]-2-methyl-N'-(oxan-2-ylmethyl)prop-2-enimidamide?
The canonical SMILES for N-[amino-[4-(2-pyrrolidin-1-ylethoxy)anilino]methylidene]-2-methyl-N'-(oxan-2-ylmethyl)prop-2-enimidamide is C=C(C)C(/N=C(\N)Nc1ccc(OCCN2CCCC2)cc1)=N\CC1CCCCO1.
What is the InChIKey of N-[amino-[4-(2-pyrrolidin-1-ylethoxy)anilino]methylidene]-2-methyl-N'-(oxan-2-ylmethyl)prop-2-enimidamide?
The InChIKey is MTDVKGWWFKFYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O2/c1-18(2)22(25-17-21-7-3-6-15-29-21)27-23(24)26-19-8-10-20(11-9-19)30-16-14-28-12-4-5-13-28/h8-11,21H,1,3-7,12-17H2,2H3,(H3,24,25,26,27).
What are the key properties of N-[amino-[4-(2-pyrrolidin-1-ylethoxy)anilino]methylidene]-2-methyl-N'-(oxan-2-ylmethyl)prop-2-enimidamide?
N-[amino-[4-(2-pyrrolidin-1-ylethoxy)anilino]methylidene]-2-methyl-N'-(oxan-2-ylmethyl)prop-2-enimidamide has a molecular weight of 413.57 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[4-(2-pyrrolidin-1-ylethoxy)anilino]methylidene]-2-methyl-N'-(oxan-2-ylmethyl)prop-2-enimidamide is sourced from PubChem (CID 146187106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).