1-[(5-chloro-2-methoxyphenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide

C13H18ClN3O2 — CID 77035987

IUPAC1-[(5-chloro-2-methoxyphenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide
SMILESCOc1ccc(Cl)cc1CN1CCCC1C(N)=NO
InChIInChI=1S/C13H18ClN3O2/c1-19-12-5-4-10(14)7-9(12)8-17-6-2-3-11(17)13(15)16-18/h4-5,7,11,18H,2-3,6,8H2,1H3,(H2,15,16)
InChIKeyYNCOIXGOWIPDJM-UHFFFAOYSA-N
MW283.76 g/mol
LogP2.06
Rot. Bonds4

About 1-[(5-chloro-2-methoxyphenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide

1-[(5-chloro-2-methoxyphenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide (PubChem CID 77035987) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is 1-[(5-chloro-2-methoxyphenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide.

Molecular Properties

Compound Name1-[(5-chloro-2-methoxyphenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide
PubChem CID77035987
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Name1-[(5-chloro-2-methoxyphenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide
SMILESCOc1ccc(Cl)cc1CN1CCCC1C(N)=NO
InChIInChI=1S/C13H18ClN3O2/c1-19-12-5-4-10(14)7-9(12)8-17-6-2-3-11(17)13(15)16-18/h4-5,7,11,18H,2-3,6,8H2,1H3,(H2,15,16)
InChIKeyYNCOIXGOWIPDJM-UHFFFAOYSA-N
XLogP2.06
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

1-[(5-chloro-2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 175978099
[(2R)-1-[(5-chloro-2-methoxyphenyl)methyl]pyrrolidin-2-yl]methanol
CID 62733109
2-[1-[(5-chloro-2-methoxyphenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 61371710
1-[(2-bromo-5-methoxyphenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide
CID 77065239
N-[[1-[(5-chloro-2-methoxyphenyl)methyl]pyrrolidin-2-yl]methyl]cyclopropanamine
CID 62581996
1-[(2-chlorophenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide
CID 77036297
1-[(2-chloro-3-fluorophenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide
CID 112652370
1-[(3-chlorophenyl)methyl]-N'-hydroxypiperidine-2-carboximidamide
CID 77041337
1-[(3,4-dimethoxy-2-pyridinyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide
CID 103173140
1-[(5-chloro-2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 9443435
1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carbothioamide
CID 103046598
1-[(5-chloro-2-methoxyphenyl)methyl]piperidin-4-amine
CID 12641842

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-methoxyphenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide?
The IUPAC name of 1-[(5-chloro-2-methoxyphenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide (CID 77035987) is 1-[(5-chloro-2-methoxyphenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide.
What is the SMILES notation for 1-[(5-chloro-2-methoxyphenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide?
The canonical SMILES for 1-[(5-chloro-2-methoxyphenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide is COc1ccc(Cl)cc1CN1CCCC1C(N)=NO.
What is the InChIKey of 1-[(5-chloro-2-methoxyphenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide?
The InChIKey is YNCOIXGOWIPDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c1-19-12-5-4-10(14)7-9(12)8-17-6-2-3-11(17)13(15)16-18/h4-5,7,11,18H,2-3,6,8H2,1H3,(H2,15,16).
What are the key properties of 1-[(5-chloro-2-methoxyphenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide?
1-[(5-chloro-2-methoxyphenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide has a molecular weight of 283.76 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-methoxyphenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide is sourced from PubChem (CID 77035987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).