(E)-2-amino-3-[[4-[(dimethylamino)methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide

C18H30N6O2 — CID 145477254

IUPAC(E)-2-amino-3-[[4-[(dimethylamino)methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide
SMILES[H]/N=C(N=C)/C(N)=C(\NCOCCOC)NCc1ccc(CN(C)C)cc1
InChIInChI=1S/C18H30N6O2/c1-21-17(20)16(19)18(23-13-26-10-9-25-4)22-11-14-5-7-15(8-6-14)12-24(2)3/h5-8,20,22-23H,1,9-13,19H2,2-4H3/b18-16+,20-17-
InChIKeyKYYRXTSZQJGGEU-MOKUSBMGSA-N
MW362.48 g/mol
LogP0.85
Rot. Bonds12

About (E)-2-amino-3-[[4-[(dimethylamino)methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide

(E)-2-amino-3-[[4-[(dimethylamino)methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide (PubChem CID 145477254) has the molecular formula C18H30N6O2 and a molecular weight of 362.48 g/mol. Its IUPAC name is (E)-2-amino-3-[[4-[(dimethylamino)methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide.

Molecular Properties

Compound Name(E)-2-amino-3-[[4-[(dimethylamino)methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide
PubChem CID145477254
Molecular FormulaC18H30N6O2
Molecular Weight362.48 g/mol
Exact Mass362.24
IUPAC Name(E)-2-amino-3-[[4-[(dimethylamino)methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide
SMILES[H]/N=C(N=C)/C(N)=C(\NCOCCOC)NCc1ccc(CN(C)C)cc1
InChIInChI=1S/C18H30N6O2/c1-21-17(20)16(19)18(23-13-26-10-9-25-4)22-11-14-5-7-15(8-6-14)12-24(2)3/h5-8,20,22-23H,1,9-13,19H2,2-4H3/b18-16+,20-17-
InChIKeyKYYRXTSZQJGGEU-MOKUSBMGSA-N
XLogP0.85
TPSA107.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 50.85
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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Related Compounds

(E)-2-amino-N-methylidene-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-3-(4,4,4-trifluorobutoxymethylamino)prop-2-enimidamide
CID 145477280
(E)-2-amino-N-methylidene-3-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-(4,4,4-trifluorobutoxymethylamino)prop-2-enimidamide
CID 145477286
N'-[(E)-3-[5-(4-methylphenyl)-2-[(Z)-prop-1-enoxy]-2,3-dihydro-1H-imidazol-4-yl]but-2-enyl]ethanimidamide
CID 68200319
2-hydroxy-4-(2-methoxyethoxymethylamino)-3-[[4-(methylaminomethyl)phenyl]methyl]-N-methylidene-1,2-dihydroimidazole-5-carboximidamide
CID 139570488
propoxycarbonyl N-[(Z,1E)-1-amino-3-(benzylamino)-1-[C-(2-methoxyethoxy)carbonimidoyl]iminobut-2-en-2-yl]methanimidate
CID 143018194
(E)-2-amino-3-(butoxymethylamino)-3-[[4-[[4-[2-(dimethylamino)acetyl]piperazin-1-yl]methyl]phenyl]methylamino]-N-methylideneprop-2-enimidamide
CID 145477240
(E)-2-amino-3-[[4-[(4-cyclopentylpiperazin-1-yl)methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide
CID 145477249
(E)-2-amino-3-(2-methoxyethoxymethylamino)-3-[[4-[[2-methoxyethyl(methyl)amino]methyl]phenyl]methylamino]-N-methylideneprop-2-enimidamide
CID 145477256
(E)-2-amino-3-[[4-[(cyclohexylamino)methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide
CID 145477261
(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
(E)-2-amino-3-[[4-[[butyl(methyl)amino]methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide
CID 145477271
(E)-2-amino-3-(butoxymethylamino)-N-methylidene-3-[[3-(morpholin-4-ylmethyl)phenyl]methylamino]prop-2-enimidamide
CID 145477279

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-[[4-[(dimethylamino)methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide?
The IUPAC name of (E)-2-amino-3-[[4-[(dimethylamino)methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide (CID 145477254) is (E)-2-amino-3-[[4-[(dimethylamino)methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide.
What is the SMILES notation for (E)-2-amino-3-[[4-[(dimethylamino)methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide?
The canonical SMILES for (E)-2-amino-3-[[4-[(dimethylamino)methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide is [H]/N=C(N=C)/C(N)=C(\NCOCCOC)NCc1ccc(CN(C)C)cc1.
What is the InChIKey of (E)-2-amino-3-[[4-[(dimethylamino)methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide?
The InChIKey is KYYRXTSZQJGGEU-MOKUSBMGSA-N. The full InChI is InChI=1S/C18H30N6O2/c1-21-17(20)16(19)18(23-13-26-10-9-25-4)22-11-14-5-7-15(8-6-14)12-24(2)3/h5-8,20,22-23H,1,9-13,19H2,2-4H3/b18-16+,20-17-.
What are the key properties of (E)-2-amino-3-[[4-[(dimethylamino)methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide?
(E)-2-amino-3-[[4-[(dimethylamino)methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide has a molecular weight of 362.48 g/mol, XLogP of 0.85, 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-[[4-[(dimethylamino)methyl]phenyl]methylamino]-3-(2-methoxyethoxymethylamino)-N-methylideneprop-2-enimidamide is sourced from PubChem (CID 145477254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).