(E)-2-amino-3-(butoxymethylamino)-N-methylidene-3-[[4-[[4-(2-oxoethyl)piperazin-1-yl]methyl]phenyl]methylamino]prop-2-enimidamide;N,N-dimethylmethanamine

C26H46N8O2 — CID 145477269

IUPAC(E)-2-amino-3-(butoxymethylamino)-N-methylidene-3-[[4-[[4-(2-oxoethyl)piperazin-1-yl]methyl]phenyl]methylamino]prop-2-enimidamide;N,N-dimethylmethanamine
SMILESCN(C)C.[H]/N=C(N=C)/C(N)=C(\NCOCCCC)NCc1ccc(CN2CCN(CC=O)CC2)cc1
InChIInChI=1S/C23H37N7O2.C3H9N/c1-3-4-15-32-18-28-23(21(24)22(25)26-2)27-16-19-5-7-20(8-6-19)17-30-11-9-29(10-12-30)13-14-31;1-4(2)3/h5-8,14,25,27-28H,2-4,9-13,15-18,24H2,1H3;1-3H3/b23-21+,25-22-;
InChIKeyQYKGYBSZGJKIGA-XSWMZYOXSA-N
MW502.71 g/mol
LogP1.44
Rot. Bonds14

About (E)-2-amino-3-(butoxymethylamino)-N-methylidene-3-[[4-[[4-(2-oxoethyl)piperazin-1-yl]methyl]phenyl]methylamino]prop-2-enimidamide;N,N-dimethylmethanamine

(E)-2-amino-3-(butoxymethylamino)-N-methylidene-3-[[4-[[4-(2-oxoethyl)piperazin-1-yl]methyl]phenyl]methylamino]prop-2-enimidamide;N,N-dimethylmethanamine (PubChem CID 145477269) has the molecular formula C26H46N8O2 and a molecular weight of 502.71 g/mol. Its IUPAC name is (E)-2-amino-3-(butoxymethylamino)-N-methylidene-3-[[4-[[4-(2-oxoethyl)piperazin-1-yl]methyl]phenyl]methylamino]prop-2-enimidamide;N,N-dimethylmethanamine.

Molecular Properties

Compound Name(E)-2-amino-3-(butoxymethylamino)-N-methylidene-3-[[4-[[4-(2-oxoethyl)piperazin-1-yl]methyl]phenyl]methylamino]prop-2-enimidamide;N,N-dimethylmethanamine
PubChem CID145477269
Molecular FormulaC26H46N8O2
Molecular Weight502.71 g/mol
Exact Mass502.37
IUPAC Name(E)-2-amino-3-(butoxymethylamino)-N-methylidene-3-[[4-[[4-(2-oxoethyl)piperazin-1-yl]methyl]phenyl]methylamino]prop-2-enimidamide;N,N-dimethylmethanamine
SMILESCN(C)C.[H]/N=C(N=C)/C(N)=C(\NCOCCCC)NCc1ccc(CN2CCN(CC=O)CC2)cc1
InChIInChI=1S/C23H37N7O2.C3H9N/c1-3-4-15-32-18-28-23(21(24)22(25)26-2)27-16-19-5-7-20(8-6-19)17-30-11-9-29(10-12-30)13-14-31;1-4(2)3/h5-8,14,25,27-28H,2-4,9-13,15-18,24H2,1H3;1-3H3/b23-21+,25-22-;
InChIKeyQYKGYBSZGJKIGA-XSWMZYOXSA-N
XLogP1.44
TPSA122.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.71
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[[4-[[4-(2-oxoethyl)piperazin-1-yl]methyl]phenyl]methylamino]prop-2-enimidamide;N,N-dimethylmethanamine?
The IUPAC name of (E)-2-amino-3-(butoxymethylamino)-N-methylidene-3-[[4-[[4-(2-oxoethyl)piperazin-1-yl]methyl]phenyl]methylamino]prop-2-enimidamide;N,N-dimethylmethanamine (CID 145477269) is (E)-2-amino-3-(butoxymethylamino)-N-methylidene-3-[[4-[[4-(2-oxoethyl)piperazin-1-yl]methyl]phenyl]methylamino]prop-2-enimidamide;N,N-dimethylmethanamine.
What is the SMILES notation for (E)-2-amino-3-(butoxymethylamino)-N-methylidene-3-[[4-[[4-(2-oxoethyl)piperazin-1-yl]methyl]phenyl]methylamino]prop-2-enimidamide;N,N-dimethylmethanamine?
The canonical SMILES for (E)-2-amino-3-(butoxymethylamino)-N-methylidene-3-[[4-[[4-(2-oxoethyl)piperazin-1-yl]methyl]phenyl]methylamino]prop-2-enimidamide;N,N-dimethylmethanamine is CN(C)C.[H]/N=C(N=C)/C(N)=C(\NCOCCCC)NCc1ccc(CN2CCN(CC=O)CC2)cc1.
What is the InChIKey of (E)-2-amino-3-(butoxymethylamino)-N-methylidene-3-[[4-[[4-(2-oxoethyl)piperazin-1-yl]methyl]phenyl]methylamino]prop-2-enimidamide;N,N-dimethylmethanamine?
The InChIKey is QYKGYBSZGJKIGA-XSWMZYOXSA-N. The full InChI is InChI=1S/C23H37N7O2.C3H9N/c1-3-4-15-32-18-28-23(21(24)22(25)26-2)27-16-19-5-7-20(8-6-19)17-30-11-9-29(10-12-30)13-14-31;1-4(2)3/h5-8,14,25,27-28H,2-4,9-13,15-18,24H2,1H3;1-3H3/b23-21+,25-22-;.
What are the key properties of (E)-2-amino-3-(butoxymethylamino)-N-methylidene-3-[[4-[[4-(2-oxoethyl)piperazin-1-yl]methyl]phenyl]methylamino]prop-2-enimidamide;N,N-dimethylmethanamine?
(E)-2-amino-3-(butoxymethylamino)-N-methylidene-3-[[4-[[4-(2-oxoethyl)piperazin-1-yl]methyl]phenyl]methylamino]prop-2-enimidamide;N,N-dimethylmethanamine has a molecular weight of 502.71 g/mol, XLogP of 1.44, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-3-(butoxymethylamino)-N-methylidene-3-[[4-[[4-(2-oxoethyl)piperazin-1-yl]methyl]phenyl]methylamino]prop-2-enimidamide;N,N-dimethylmethanamine is sourced from PubChem (CID 145477269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).