N-amino-2-[(dimethylamino)methyl]-N'-(3-ethoxypropyl)-4-hydroxypyrrolidine-1-carboximidamide

C13H29N5O2 — CID 104887114

IUPACN-amino-2-[(dimethylamino)methyl]-N'-(3-ethoxypropyl)-4-hydroxypyrrolidine-1-carboximidamide
SMILESCCOCCC/N=C(\NN)N1CC(O)CC1CN(C)C
InChIInChI=1S/C13H29N5O2/c1-4-20-7-5-6-15-13(16-14)18-10-12(19)8-11(18)9-17(2)3/h11-12,19H,4-10,14H2,1-3H3,(H,15,16)
InChIKeyLQAASDMACMVYAZ-UHFFFAOYSA-N
MW287.41 g/mol
LogP-0.77
Rot. Bonds7

About N-amino-2-[(dimethylamino)methyl]-N'-(3-ethoxypropyl)-4-hydroxypyrrolidine-1-carboximidamide

N-amino-2-[(dimethylamino)methyl]-N'-(3-ethoxypropyl)-4-hydroxypyrrolidine-1-carboximidamide (PubChem CID 104887114) has the molecular formula C13H29N5O2 and a molecular weight of 287.41 g/mol. Its IUPAC name is N-amino-2-[(dimethylamino)methyl]-N'-(3-ethoxypropyl)-4-hydroxypyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-amino-2-[(dimethylamino)methyl]-N'-(3-ethoxypropyl)-4-hydroxypyrrolidine-1-carboximidamide
PubChem CID104887114
Molecular FormulaC13H29N5O2
Molecular Weight287.41 g/mol
Exact Mass287.23
IUPAC NameN-amino-2-[(dimethylamino)methyl]-N'-(3-ethoxypropyl)-4-hydroxypyrrolidine-1-carboximidamide
SMILESCCOCCC/N=C(\NN)N1CC(O)CC1CN(C)C
InChIInChI=1S/C13H29N5O2/c1-4-20-7-5-6-15-13(16-14)18-10-12(19)8-11(18)9-17(2)3/h11-12,19H,4-10,14H2,1-3H3,(H,15,16)
InChIKeyLQAASDMACMVYAZ-UHFFFAOYSA-N
XLogP-0.77
TPSA86.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(dimethylamino)methyl]-4-hydroxy-N'-propylpyrrolidine-1-carboximidamide
CID 66053189
2-[(dimethylamino)methyl]-4-hydroxy-N'-propan-2-ylpyrrolidine-1-carboximidamide
CID 66053382
2-[(dimethylamino)methyl]-N'-ethyl-4-hydroxypyrrolidine-1-carboximidamide
CID 66053383
2-[(dimethylamino)methyl]-4-hydroxy-N'-methylpyrrolidine-1-carboximidamide
CID 66053576
N'-amino-2-[(dimethylamino)methyl]-4-hydroxypyrrolidine-1-carboximidamide
CID 104881894
N-amino-2-[(dimethylamino)methyl]-4-hydroxy-N'-methylpyrrolidine-1-carboximidamide
CID 104882320
N-amino-2-[(dimethylamino)methyl]-4-hydroxy-N'-(1-methoxypropan-2-yl)pyrrolidine-1-carboximidamide
CID 104887113
N-amino-2-[(dimethylamino)methyl]-N'-ethyl-4-hydroxypyrrolidine-1-carboximidamide
CID 104887115
N-amino-2-[(dimethylamino)methyl]-4-hydroxy-N'-propylpyrrolidine-1-carboximidamide
CID 104887116
N-amino-N'-cyclohexyl-2-[(dimethylamino)methyl]-4-hydroxypyrrolidine-1-carboximidamide
CID 104887117
N-amino-2-[(dimethylamino)methyl]-4-hydroxy-N'-(3-methoxypropyl)pyrrolidine-1-carboximidamide
CID 104887118
N-amino-N'-cyclopentyl-2-[(dimethylamino)methyl]-4-hydroxypyrrolidine-1-carboximidamide
CID 104887119

Frequently Asked Questions

What is the IUPAC name of N-amino-2-[(dimethylamino)methyl]-N'-(3-ethoxypropyl)-4-hydroxypyrrolidine-1-carboximidamide?
The IUPAC name of N-amino-2-[(dimethylamino)methyl]-N'-(3-ethoxypropyl)-4-hydroxypyrrolidine-1-carboximidamide (CID 104887114) is N-amino-2-[(dimethylamino)methyl]-N'-(3-ethoxypropyl)-4-hydroxypyrrolidine-1-carboximidamide.
What is the SMILES notation for N-amino-2-[(dimethylamino)methyl]-N'-(3-ethoxypropyl)-4-hydroxypyrrolidine-1-carboximidamide?
The canonical SMILES for N-amino-2-[(dimethylamino)methyl]-N'-(3-ethoxypropyl)-4-hydroxypyrrolidine-1-carboximidamide is CCOCCC/N=C(\NN)N1CC(O)CC1CN(C)C.
What is the InChIKey of N-amino-2-[(dimethylamino)methyl]-N'-(3-ethoxypropyl)-4-hydroxypyrrolidine-1-carboximidamide?
The InChIKey is LQAASDMACMVYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N5O2/c1-4-20-7-5-6-15-13(16-14)18-10-12(19)8-11(18)9-17(2)3/h11-12,19H,4-10,14H2,1-3H3,(H,15,16).
What are the key properties of N-amino-2-[(dimethylamino)methyl]-N'-(3-ethoxypropyl)-4-hydroxypyrrolidine-1-carboximidamide?
N-amino-2-[(dimethylamino)methyl]-N'-(3-ethoxypropyl)-4-hydroxypyrrolidine-1-carboximidamide has a molecular weight of 287.41 g/mol, XLogP of -0.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-2-[(dimethylamino)methyl]-N'-(3-ethoxypropyl)-4-hydroxypyrrolidine-1-carboximidamide is sourced from PubChem (CID 104887114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).