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

C12H27N5O — CID 104882597

IUPACN-amino-2-[(dimethylamino)methyl]-N'-(3-methoxypropyl)pyrrolidine-1-carboximidamide
SMILESCOCCC/N=C(\NN)N1CCCC1CN(C)C
InChIInChI=1S/C12H27N5O/c1-16(2)10-11-6-4-8-17(11)12(15-13)14-7-5-9-18-3/h11H,4-10,13H2,1-3H3,(H,14,15)
InChIKeyBSHMEEYQZMKAGA-UHFFFAOYSA-N
MW257.38 g/mol
LogP-0.13
Rot. Bonds6

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

N-amino-2-[(dimethylamino)methyl]-N'-(3-methoxypropyl)pyrrolidine-1-carboximidamide (PubChem CID 104882597) has the molecular formula C12H27N5O and a molecular weight of 257.38 g/mol. Its IUPAC name is N-amino-2-[(dimethylamino)methyl]-N'-(3-methoxypropyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-amino-2-[(dimethylamino)methyl]-N'-(3-methoxypropyl)pyrrolidine-1-carboximidamide
PubChem CID104882597
Molecular FormulaC12H27N5O
Molecular Weight257.38 g/mol
Exact Mass257.22
IUPAC NameN-amino-2-[(dimethylamino)methyl]-N'-(3-methoxypropyl)pyrrolidine-1-carboximidamide
SMILESCOCCC/N=C(\NN)N1CCCC1CN(C)C
InChIInChI=1S/C12H27N5O/c1-16(2)10-11-6-4-8-17(11)12(15-13)14-7-5-9-18-3/h11H,4-10,13H2,1-3H3,(H,14,15)
InChIKeyBSHMEEYQZMKAGA-UHFFFAOYSA-N
XLogP-0.13
TPSA66.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-Amino-1-[1-(dimethylamino)propan-2-yl]-1-ethyl-2-(3-methoxypropyl)guanidine
CID 103192660
3-Amino-1-[1-(dimethylamino)propan-2-yl]-2-(3-ethoxypropyl)-1-ethylguanidine
CID 103192669
N-amino-3-methoxy-N'-propan-2-ylpyrrolidine-1-carboximidamide
CID 103542264
N-amino-N'-cyclopentyl-3-methoxypyrrolidine-1-carboximidamide
CID 103542273
N-amino-2-[(dimethylamino)methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 104881911
3-Amino-1,2-dimethyl-1-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 104882350
3-Amino-1-[(1-ethylpyrrolidin-2-yl)methyl]-1,2-dimethylguanidine
CID 104882353
3-Amino-2-(1-methoxypropan-2-yl)-1-methyl-1-(1-methylpiperidin-3-yl)guanidine
CID 104882509
3-Amino-2-(3-ethoxypropyl)-1-methyl-1-(1-methylpiperidin-3-yl)guanidine
CID 104882510
3-Amino-2-(2-methoxyethyl)-1-methyl-1-(1-methylpiperidin-3-yl)guanidine
CID 104882517
1-Amino-2-(3-ethoxypropyl)-3-(2-pyrrolidin-1-ylethyl)guanidine
CID 104882529
N-amino-4-butan-2-yl-N'-(3-methoxypropyl)piperazine-1-carboximidamide
CID 104882578

Frequently Asked Questions

What is the IUPAC name of N-amino-2-[(dimethylamino)methyl]-N'-(3-methoxypropyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N-amino-2-[(dimethylamino)methyl]-N'-(3-methoxypropyl)pyrrolidine-1-carboximidamide (CID 104882597) is N-amino-2-[(dimethylamino)methyl]-N'-(3-methoxypropyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-amino-2-[(dimethylamino)methyl]-N'-(3-methoxypropyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N-amino-2-[(dimethylamino)methyl]-N'-(3-methoxypropyl)pyrrolidine-1-carboximidamide is COCCC/N=C(\NN)N1CCCC1CN(C)C.
What is the InChIKey of N-amino-2-[(dimethylamino)methyl]-N'-(3-methoxypropyl)pyrrolidine-1-carboximidamide?
The InChIKey is BSHMEEYQZMKAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N5O/c1-16(2)10-11-6-4-8-17(11)12(15-13)14-7-5-9-18-3/h11H,4-10,13H2,1-3H3,(H,14,15).
What are the key properties of N-amino-2-[(dimethylamino)methyl]-N'-(3-methoxypropyl)pyrrolidine-1-carboximidamide?
N-amino-2-[(dimethylamino)methyl]-N'-(3-methoxypropyl)pyrrolidine-1-carboximidamide has a molecular weight of 257.38 g/mol, XLogP of -0.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-2-[(dimethylamino)methyl]-N'-(3-methoxypropyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 104882597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).