4-chloro-2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-N'-hydroxybenzenecarboximidamide

C14H21ClN4O2 — CID 77111677

IUPAC4-chloro-2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-N'-hydroxybenzenecarboximidamide
SMILESCN(C)CC1CC(O)CN1c1cc(Cl)ccc1C(N)=NO
InChIInChI=1S/C14H21ClN4O2/c1-18(2)7-10-6-11(20)8-19(10)13-5-9(15)3-4-12(13)14(16)17-21/h3-5,10-11,20-21H,6-8H2,1-2H3,(H2,16,17)
InChIKeyVQMAAWLVNACWHG-UHFFFAOYSA-N
MW312.80 g/mol
LogP0.94
Rot. Bonds4

About 4-chloro-2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-N'-hydroxybenzenecarboximidamide

4-chloro-2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-N'-hydroxybenzenecarboximidamide (PubChem CID 77111677) has the molecular formula C14H21ClN4O2 and a molecular weight of 312.80 g/mol. Its IUPAC name is 4-chloro-2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-chloro-2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-N'-hydroxybenzenecarboximidamide
PubChem CID77111677
Molecular FormulaC14H21ClN4O2
Molecular Weight312.80 g/mol
Exact Mass312.14
IUPAC Name4-chloro-2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-N'-hydroxybenzenecarboximidamide
SMILESCN(C)CC1CC(O)CN1c1cc(Cl)ccc1C(N)=NO
InChIInChI=1S/C14H21ClN4O2/c1-18(2)7-10-6-11(20)8-19(10)13-5-9(15)3-4-12(13)14(16)17-21/h3-5,10-11,20-21H,6-8H2,1-2H3,(H2,16,17)
InChIKeyVQMAAWLVNACWHG-UHFFFAOYSA-N
XLogP0.94
TPSA85.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-chloro-2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-N'-hydroxybenzenecarboximidamide (CID 77111677) is 4-chloro-2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-chloro-2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-chloro-2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-N'-hydroxybenzenecarboximidamide is CN(C)CC1CC(O)CN1c1cc(Cl)ccc1C(N)=NO.
What is the InChIKey of 4-chloro-2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is VQMAAWLVNACWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4O2/c1-18(2)7-10-6-11(20)8-19(10)13-5-9(15)3-4-12(13)14(16)17-21/h3-5,10-11,20-21H,6-8H2,1-2H3,(H2,16,17).
What are the key properties of 4-chloro-2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-N'-hydroxybenzenecarboximidamide?
4-chloro-2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 312.80 g/mol, XLogP of 0.94, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 77111677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).