2-[3-[[4-(6-methyl-4-oxo-1H-pyridin-3-yl)phenyl]methylamino]propyl]guanidine

C17H23N5O — CID 118857796

IUPAC2-[3-[[4-(6-methyl-4-oxo-1H-pyridin-3-yl)phenyl]methylamino]propyl]guanidine
SMILESCc1cc(=O)c(-c2ccc(CNCCCN=C(N)N)cc2)c[nH]1
InChIInChI=1S/C17H23N5O/c1-12-9-16(23)15(11-22-12)14-5-3-13(4-6-14)10-20-7-2-8-21-17(18)19/h3-6,9,11,20H,2,7-8,10H2,1H3,(H,22,23)(H4,18,19,21)
InChIKeyXHYVWCABFIQWOM-UHFFFAOYSA-N
MW313.41 g/mol
LogP1.10
Rot. Bonds7

About 2-[3-[[4-(6-methyl-4-oxo-1H-pyridin-3-yl)phenyl]methylamino]propyl]guanidine

2-[3-[[4-(6-methyl-4-oxo-1H-pyridin-3-yl)phenyl]methylamino]propyl]guanidine (PubChem CID 118857796) has the molecular formula C17H23N5O and a molecular weight of 313.41 g/mol. Its IUPAC name is 2-[3-[[4-(6-methyl-4-oxo-1H-pyridin-3-yl)phenyl]methylamino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[[4-(6-methyl-4-oxo-1H-pyridin-3-yl)phenyl]methylamino]propyl]guanidine
PubChem CID118857796
Molecular FormulaC17H23N5O
Molecular Weight313.41 g/mol
Exact Mass313.19
IUPAC Name2-[3-[[4-(6-methyl-4-oxo-1H-pyridin-3-yl)phenyl]methylamino]propyl]guanidine
SMILESCc1cc(=O)c(-c2ccc(CNCCCN=C(N)N)cc2)c[nH]1
InChIInChI=1S/C17H23N5O/c1-12-9-16(23)15(11-22-12)14-5-3-13(4-6-14)10-20-7-2-8-21-17(18)19/h3-6,9,11,20H,2,7-8,10H2,1H3,(H,22,23)(H4,18,19,21)
InChIKeyXHYVWCABFIQWOM-UHFFFAOYSA-N
XLogP1.10
TPSA109.29 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-[[4-(6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine
CID 66581808
2-[4-[(4-phenylphenyl)methylamino]butyl]guanidine;dihydrochloride
CID 90665177
1-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-(2,4-difluoro-5-methylphenyl)urea
CID 118591572
4-[6-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-7-oxo-8H-imidazo[1,2-a]pyrimidin-2-yl]benzenesulfinic acid
CID 137006971
1-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(2,5-difluoro-4-methylphenoxy)ethyl]urea
CID 118591664
1-[4-(aminomethyl)-2-(3-aminopropoxy)phenyl]-3-[5-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-6-oxo-1H-pyrimidin-2-yl]urea
CID 53378658
1-[2-(3-amino-2,2-difluoropropoxy)phenyl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine
CID 161273873
1-[2-(3-aminopropoxy)-4-chlorophenyl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine
CID 158018518
1-[2-(3-aminopropoxy)-5-propan-2-ylphenyl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine
CID 161182988
1-[2-(3-aminopropoxy)-4-(methylsulfanylmethyl)phenyl]-3-tert-butylurea;2-[3-[[4-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)phenyl]methylamino]propyl]guanidine
CID 161346303
2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-3-fluorophenyl]methylamino]propyl]guanidine
CID 90210330
2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine;3-(3-tert-butylphenyl)propan-1-ol
CID 161186633

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(6-methyl-4-oxo-1H-pyridin-3-yl)phenyl]methylamino]propyl]guanidine?
The IUPAC name of 2-[3-[[4-(6-methyl-4-oxo-1H-pyridin-3-yl)phenyl]methylamino]propyl]guanidine (CID 118857796) is 2-[3-[[4-(6-methyl-4-oxo-1H-pyridin-3-yl)phenyl]methylamino]propyl]guanidine.
What is the SMILES notation for 2-[3-[[4-(6-methyl-4-oxo-1H-pyridin-3-yl)phenyl]methylamino]propyl]guanidine?
The canonical SMILES for 2-[3-[[4-(6-methyl-4-oxo-1H-pyridin-3-yl)phenyl]methylamino]propyl]guanidine is Cc1cc(=O)c(-c2ccc(CNCCCN=C(N)N)cc2)c[nH]1.
What is the InChIKey of 2-[3-[[4-(6-methyl-4-oxo-1H-pyridin-3-yl)phenyl]methylamino]propyl]guanidine?
The InChIKey is XHYVWCABFIQWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-12-9-16(23)15(11-22-12)14-5-3-13(4-6-14)10-20-7-2-8-21-17(18)19/h3-6,9,11,20H,2,7-8,10H2,1H3,(H,22,23)(H4,18,19,21).
What are the key properties of 2-[3-[[4-(6-methyl-4-oxo-1H-pyridin-3-yl)phenyl]methylamino]propyl]guanidine?
2-[3-[[4-(6-methyl-4-oxo-1H-pyridin-3-yl)phenyl]methylamino]propyl]guanidine has a molecular weight of 313.41 g/mol, XLogP of 1.10, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(6-methyl-4-oxo-1H-pyridin-3-yl)phenyl]methylamino]propyl]guanidine is sourced from PubChem (CID 118857796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).