3-[2-[(dimethylamino)methyl]morpholin-4-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide

C14H25N7O — CID 123872300

IUPAC3-[2-[(dimethylamino)methyl]morpholin-4-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide
SMILES[H]/N=C(\C/C(N)=N/c1cc(C)[nH]n1)N1CCOC(CN(C)C)C1
InChIInChI=1S/C14H25N7O/c1-10-6-14(19-18-10)17-12(15)7-13(16)21-4-5-22-11(9-21)8-20(2)3/h6,11,16H,4-5,7-9H2,1-3H3,(H3,15,17,18,19)/b16-13+
InChIKeyPEXKJWPVXPFCMG-DTQAZKPQSA-N
MW307.40 g/mol
LogP0.34
Rot. Bonds5

About 3-[2-[(dimethylamino)methyl]morpholin-4-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide

3-[2-[(dimethylamino)methyl]morpholin-4-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide (PubChem CID 123872300) has the molecular formula C14H25N7O and a molecular weight of 307.40 g/mol. Its IUPAC name is 3-[2-[(dimethylamino)methyl]morpholin-4-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide.

Molecular Properties

Compound Name3-[2-[(dimethylamino)methyl]morpholin-4-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide
PubChem CID123872300
Molecular FormulaC14H25N7O
Molecular Weight307.40 g/mol
Exact Mass307.21
IUPAC Name3-[2-[(dimethylamino)methyl]morpholin-4-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide
SMILES[H]/N=C(\C/C(N)=N/c1cc(C)[nH]n1)N1CCOC(CN(C)C)C1
InChIInChI=1S/C14H25N7O/c1-10-6-14(19-18-10)17-12(15)7-13(16)21-4-5-22-11(9-21)8-20(2)3/h6,11,16H,4-5,7-9H2,1-3H3,(H3,15,17,18,19)/b16-13+
InChIKeyPEXKJWPVXPFCMG-DTQAZKPQSA-N
XLogP0.34
TPSA106.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 50.34
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(dimethylamino)methyl]morpholin-4-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide?
The IUPAC name of 3-[2-[(dimethylamino)methyl]morpholin-4-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide (CID 123872300) is 3-[2-[(dimethylamino)methyl]morpholin-4-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide.
What is the SMILES notation for 3-[2-[(dimethylamino)methyl]morpholin-4-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide?
The canonical SMILES for 3-[2-[(dimethylamino)methyl]morpholin-4-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide is [H]/N=C(\C/C(N)=N/c1cc(C)[nH]n1)N1CCOC(CN(C)C)C1.
What is the InChIKey of 3-[2-[(dimethylamino)methyl]morpholin-4-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide?
The InChIKey is PEXKJWPVXPFCMG-DTQAZKPQSA-N. The full InChI is InChI=1S/C14H25N7O/c1-10-6-14(19-18-10)17-12(15)7-13(16)21-4-5-22-11(9-21)8-20(2)3/h6,11,16H,4-5,7-9H2,1-3H3,(H3,15,17,18,19)/b16-13+.
What are the key properties of 3-[2-[(dimethylamino)methyl]morpholin-4-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide?
3-[2-[(dimethylamino)methyl]morpholin-4-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide has a molecular weight of 307.40 g/mol, XLogP of 0.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(dimethylamino)methyl]morpholin-4-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide is sourced from PubChem (CID 123872300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).