(E)-2-amino-3-(butoxymethylamino)-N-methylidene-3-[[3-(morpholin-4-ylmethyl)phenyl]methylamino]prop-2-enimidamide

C21H34N6O2 — CID 145477279

IUPAC(E)-2-amino-3-(butoxymethylamino)-N-methylidene-3-[[3-(morpholin-4-ylmethyl)phenyl]methylamino]prop-2-enimidamide
SMILES[H]/N=C(N=C)/C(N)=C(\NCOCCCC)NCc1cccc(CN2CCOCC2)c1
InChIInChI=1S/C21H34N6O2/c1-3-4-10-29-16-26-21(19(22)20(23)24-2)25-14-17-6-5-7-18(13-17)15-27-8-11-28-12-9-27/h5-7,13,23,25-26H,2-4,8-12,14-16,22H2,1H3/b21-19+,23-20-
InChIKeyHSPOIWFCPYKBTK-MVSHJXIBSA-N
MW402.54 g/mol
LogP1.78
Rot. Bonds12

About (E)-2-amino-3-(butoxymethylamino)-N-methylidene-3-[[3-(morpholin-4-ylmethyl)phenyl]methylamino]prop-2-enimidamide

(E)-2-amino-3-(butoxymethylamino)-N-methylidene-3-[[3-(morpholin-4-ylmethyl)phenyl]methylamino]prop-2-enimidamide (PubChem CID 145477279) has the molecular formula C21H34N6O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is (E)-2-amino-3-(butoxymethylamino)-N-methylidene-3-[[3-(morpholin-4-ylmethyl)phenyl]methylamino]prop-2-enimidamide.

Molecular Properties

Compound Name(E)-2-amino-3-(butoxymethylamino)-N-methylidene-3-[[3-(morpholin-4-ylmethyl)phenyl]methylamino]prop-2-enimidamide
PubChem CID145477279
Molecular FormulaC21H34N6O2
Molecular Weight402.54 g/mol
Exact Mass402.27
IUPAC Name(E)-2-amino-3-(butoxymethylamino)-N-methylidene-3-[[3-(morpholin-4-ylmethyl)phenyl]methylamino]prop-2-enimidamide
SMILES[H]/N=C(N=C)/C(N)=C(\NCOCCCC)NCc1cccc(CN2CCOCC2)c1
InChIInChI=1S/C21H34N6O2/c1-3-4-10-29-16-26-21(19(22)20(23)24-2)25-14-17-6-5-7-18(13-17)15-27-8-11-28-12-9-27/h5-7,13,23,25-26H,2-4,8-12,14-16,22H2,1H3/b21-19+,23-20-
InChIKeyHSPOIWFCPYKBTK-MVSHJXIBSA-N
XLogP1.78
TPSA107.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (E)-2-amino-3-(butoxymethylamino)-N-methylidene-3-[[3-(morpholin-4-ylmethyl)phenyl]methylamino]prop-2-enimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-(butoxymethylamino)-N-methylidene-3-[[3-(morpholin-4-ylmethyl)phenyl]methylamino]prop-2-enimidamide?
The IUPAC name of (E)-2-amino-3-(butoxymethylamino)-N-methylidene-3-[[3-(morpholin-4-ylmethyl)phenyl]methylamino]prop-2-enimidamide (CID 145477279) is (E)-2-amino-3-(butoxymethylamino)-N-methylidene-3-[[3-(morpholin-4-ylmethyl)phenyl]methylamino]prop-2-enimidamide.
What is the SMILES notation for (E)-2-amino-3-(butoxymethylamino)-N-methylidene-3-[[3-(morpholin-4-ylmethyl)phenyl]methylamino]prop-2-enimidamide?
The canonical SMILES for (E)-2-amino-3-(butoxymethylamino)-N-methylidene-3-[[3-(morpholin-4-ylmethyl)phenyl]methylamino]prop-2-enimidamide is [H]/N=C(N=C)/C(N)=C(\NCOCCCC)NCc1cccc(CN2CCOCC2)c1.
What is the InChIKey of (E)-2-amino-3-(butoxymethylamino)-N-methylidene-3-[[3-(morpholin-4-ylmethyl)phenyl]methylamino]prop-2-enimidamide?
The InChIKey is HSPOIWFCPYKBTK-MVSHJXIBSA-N. The full InChI is InChI=1S/C21H34N6O2/c1-3-4-10-29-16-26-21(19(22)20(23)24-2)25-14-17-6-5-7-18(13-17)15-27-8-11-28-12-9-27/h5-7,13,23,25-26H,2-4,8-12,14-16,22H2,1H3/b21-19+,23-20-.
What are the key properties of (E)-2-amino-3-(butoxymethylamino)-N-methylidene-3-[[3-(morpholin-4-ylmethyl)phenyl]methylamino]prop-2-enimidamide?
(E)-2-amino-3-(butoxymethylamino)-N-methylidene-3-[[3-(morpholin-4-ylmethyl)phenyl]methylamino]prop-2-enimidamide has a molecular weight of 402.54 g/mol, XLogP of 1.78, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-3-(butoxymethylamino)-N-methylidene-3-[[3-(morpholin-4-ylmethyl)phenyl]methylamino]prop-2-enimidamide is sourced from PubChem (CID 145477279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).