(E)-2-amino-3-(butoxymethylamino)-N-methylidene-3-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]prop-2-enimidamide

C22H37N7O — CID 145477285

IUPAC(E)-2-amino-3-(butoxymethylamino)-N-methylidene-3-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]prop-2-enimidamide
SMILES[H]/N=C(N=C)/C(N)=C(\NCOCCCC)NCc1cccc(CN2CCN(C)CC2)c1
InChIInChI=1S/C22H37N7O/c1-4-5-13-30-17-27-22(20(23)21(24)25-2)26-15-18-7-6-8-19(14-18)16-29-11-9-28(3)10-12-29/h6-8,14,24,26-27H,2,4-5,9-13,15-17,23H2,1,3H3/b22-20+,24-21-
InChIKeyAIQLGNYBNKVKTI-RSMOVNCBSA-N
MW415.59 g/mol
LogP1.69
Rot. Bonds12

About (E)-2-amino-3-(butoxymethylamino)-N-methylidene-3-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]prop-2-enimidamide

(E)-2-amino-3-(butoxymethylamino)-N-methylidene-3-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]prop-2-enimidamide (PubChem CID 145477285) has the molecular formula C22H37N7O and a molecular weight of 415.59 g/mol. Its IUPAC name is (E)-2-amino-3-(butoxymethylamino)-N-methylidene-3-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]prop-2-enimidamide.

Molecular Properties

Compound Name(E)-2-amino-3-(butoxymethylamino)-N-methylidene-3-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]prop-2-enimidamide
PubChem CID145477285
Molecular FormulaC22H37N7O
Molecular Weight415.59 g/mol
Exact Mass415.31
IUPAC Name(E)-2-amino-3-(butoxymethylamino)-N-methylidene-3-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]prop-2-enimidamide
SMILES[H]/N=C(N=C)/C(N)=C(\NCOCCCC)NCc1cccc(CN2CCN(C)CC2)c1
InChIInChI=1S/C22H37N7O/c1-4-5-13-30-17-27-22(20(23)21(24)25-2)26-15-18-7-6-8-19(14-18)16-29-11-9-28(3)10-12-29/h6-8,14,24,26-27H,2,4-5,9-13,15-17,23H2,1,3H3/b22-20+,24-21-
InChIKeyAIQLGNYBNKVKTI-RSMOVNCBSA-N
XLogP1.69
TPSA102.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.59
LogP ≤ 51.69
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-(butoxymethylamino)-N-methylidene-3-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]prop-2-enimidamide?
The IUPAC name of (E)-2-amino-3-(butoxymethylamino)-N-methylidene-3-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]prop-2-enimidamide (CID 145477285) is (E)-2-amino-3-(butoxymethylamino)-N-methylidene-3-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]prop-2-enimidamide.
What is the SMILES notation for (E)-2-amino-3-(butoxymethylamino)-N-methylidene-3-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]prop-2-enimidamide?
The canonical SMILES for (E)-2-amino-3-(butoxymethylamino)-N-methylidene-3-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]prop-2-enimidamide is [H]/N=C(N=C)/C(N)=C(\NCOCCCC)NCc1cccc(CN2CCN(C)CC2)c1.
What is the InChIKey of (E)-2-amino-3-(butoxymethylamino)-N-methylidene-3-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]prop-2-enimidamide?
The InChIKey is AIQLGNYBNKVKTI-RSMOVNCBSA-N. The full InChI is InChI=1S/C22H37N7O/c1-4-5-13-30-17-27-22(20(23)21(24)25-2)26-15-18-7-6-8-19(14-18)16-29-11-9-28(3)10-12-29/h6-8,14,24,26-27H,2,4-5,9-13,15-17,23H2,1,3H3/b22-20+,24-21-.
What are the key properties of (E)-2-amino-3-(butoxymethylamino)-N-methylidene-3-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]prop-2-enimidamide?
(E)-2-amino-3-(butoxymethylamino)-N-methylidene-3-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]prop-2-enimidamide has a molecular weight of 415.59 g/mol, XLogP of 1.69, 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-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]prop-2-enimidamide is sourced from PubChem (CID 145477285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).