N-amino-2-[(dimethylamino)methyl]-4-hydroxy-N'-(3-methoxypropyl)pyrrolidine-1-carboximidamide

C12H27N5O2 — CID 104887118

IUPACN-amino-2-[(dimethylamino)methyl]-4-hydroxy-N'-(3-methoxypropyl)pyrrolidine-1-carboximidamide
SMILESCOCCC/N=C(\NN)N1CC(O)CC1CN(C)C
InChIInChI=1S/C12H27N5O2/c1-16(2)8-10-7-11(18)9-17(10)12(15-13)14-5-4-6-19-3/h10-11,18H,4-9,13H2,1-3H3,(H,14,15)
InChIKeyXCSJZHBUZVQIHC-UHFFFAOYSA-N
MW273.38 g/mol
LogP-1.16
Rot. Bonds6

About N-amino-2-[(dimethylamino)methyl]-4-hydroxy-N'-(3-methoxypropyl)pyrrolidine-1-carboximidamide

N-amino-2-[(dimethylamino)methyl]-4-hydroxy-N'-(3-methoxypropyl)pyrrolidine-1-carboximidamide (PubChem CID 104887118) has the molecular formula C12H27N5O2 and a molecular weight of 273.38 g/mol. Its IUPAC name is N-amino-2-[(dimethylamino)methyl]-4-hydroxy-N'-(3-methoxypropyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-amino-2-[(dimethylamino)methyl]-4-hydroxy-N'-(3-methoxypropyl)pyrrolidine-1-carboximidamide
PubChem CID104887118
Molecular FormulaC12H27N5O2
Molecular Weight273.38 g/mol
Exact Mass273.22
IUPAC NameN-amino-2-[(dimethylamino)methyl]-4-hydroxy-N'-(3-methoxypropyl)pyrrolidine-1-carboximidamide
SMILESCOCCC/N=C(\NN)N1CC(O)CC1CN(C)C
InChIInChI=1S/C12H27N5O2/c1-16(2)8-10-7-11(18)9-17(10)12(15-13)14-5-4-6-19-3/h10-11,18H,4-9,13H2,1-3H3,(H,14,15)
InChIKeyXCSJZHBUZVQIHC-UHFFFAOYSA-N
XLogP-1.16
TPSA86.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 5-1.16
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
N'-tert-butyl-2-[(dimethylamino)methyl]-4-hydroxypyrrolidine-1-carboximidamide
CID 66053190
2-[(dimethylamino)methyl]-4-hydroxy-N'-propan-2-ylpyrrolidine-1-carboximidamide
CID 66053382
2-[(dimethylamino)methyl]-N'-ethyl-4-hydroxypyrrolidine-1-carboximidamide
CID 66053383
N'-cyclopropyl-2-[(dimethylamino)methyl]-4-hydroxypyrrolidine-1-carboximidamide
CID 66053384
2-[(dimethylamino)methyl]-4-hydroxy-N'-(2-methylpropyl)pyrrolidine-1-carboximidamide
CID 66053575
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'-(3-ethoxypropyl)-4-hydroxypyrrolidine-1-carboximidamide
CID 104887114
N-amino-2-[(dimethylamino)methyl]-N'-ethyl-4-hydroxypyrrolidine-1-carboximidamide
CID 104887115

Frequently Asked Questions

What is the IUPAC name of N-amino-2-[(dimethylamino)methyl]-4-hydroxy-N'-(3-methoxypropyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N-amino-2-[(dimethylamino)methyl]-4-hydroxy-N'-(3-methoxypropyl)pyrrolidine-1-carboximidamide (CID 104887118) is N-amino-2-[(dimethylamino)methyl]-4-hydroxy-N'-(3-methoxypropyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-amino-2-[(dimethylamino)methyl]-4-hydroxy-N'-(3-methoxypropyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N-amino-2-[(dimethylamino)methyl]-4-hydroxy-N'-(3-methoxypropyl)pyrrolidine-1-carboximidamide is COCCC/N=C(\NN)N1CC(O)CC1CN(C)C.
What is the InChIKey of N-amino-2-[(dimethylamino)methyl]-4-hydroxy-N'-(3-methoxypropyl)pyrrolidine-1-carboximidamide?
The InChIKey is XCSJZHBUZVQIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N5O2/c1-16(2)8-10-7-11(18)9-17(10)12(15-13)14-5-4-6-19-3/h10-11,18H,4-9,13H2,1-3H3,(H,14,15).
What are the key properties of N-amino-2-[(dimethylamino)methyl]-4-hydroxy-N'-(3-methoxypropyl)pyrrolidine-1-carboximidamide?
N-amino-2-[(dimethylamino)methyl]-4-hydroxy-N'-(3-methoxypropyl)pyrrolidine-1-carboximidamide has a molecular weight of 273.38 g/mol, XLogP of -1.16, 6 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]-4-hydroxy-N'-(3-methoxypropyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 104887118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).