2-[4-[(3S)-3-(methylamino)-4-oxopentyl]phenyl]guanidine

C13H20N4O — CID 131975215

IUPAC2-[4-[(3S)-3-(methylamino)-4-oxopentyl]phenyl]guanidine
SMILESCN[C@@H](CCc1ccc(N=C(N)N)cc1)C(C)=O
InChIInChI=1S/C13H20N4O/c1-9(18)12(16-2)8-5-10-3-6-11(7-4-10)17-13(14)15/h3-4,6-7,12,16H,5,8H2,1-2H3,(H4,14,15,17)/t12-/m0/s1
InChIKeyIJFBPOBPVNSWEC-LBPRGKRZSA-N
MW248.33 g/mol
LogP0.70
Rot. Bonds6

About 2-[4-[(3S)-3-(methylamino)-4-oxopentyl]phenyl]guanidine

2-[4-[(3S)-3-(methylamino)-4-oxopentyl]phenyl]guanidine (PubChem CID 131975215) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-[4-[(3S)-3-(methylamino)-4-oxopentyl]phenyl]guanidine.

Molecular Properties

Compound Name2-[4-[(3S)-3-(methylamino)-4-oxopentyl]phenyl]guanidine
PubChem CID131975215
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name2-[4-[(3S)-3-(methylamino)-4-oxopentyl]phenyl]guanidine
SMILESCN[C@@H](CCc1ccc(N=C(N)N)cc1)C(C)=O
InChIInChI=1S/C13H20N4O/c1-9(18)12(16-2)8-5-10-3-6-11(7-4-10)17-13(14)15/h3-4,6-7,12,16H,5,8H2,1-2H3,(H4,14,15,17)/t12-/m0/s1
InChIKeyIJFBPOBPVNSWEC-LBPRGKRZSA-N
XLogP0.70
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;(3S)-3-(methylamino)-5-phenylpentan-2-one
CID 142958851
ethane;(2S)-2-(methylamino)-4-phenylbutanamide
CID 142110580
N-[[4-(diaminomethylideneamino)phenyl]methyl]acetamide
CID 59081490
4-[4-(aminomethyl)phenyl]-2-methylbutanamide
CID 175316753
ethyl 2-[4-(diaminomethylideneamino)phenyl]acetate
CID 119087282
2-acetamido-4-phenylbutanamide
CID 67451841
2-[(4R)-4-(methylamino)-5-oxohexyl]guanidine
CID 59966003
(3R)-3-(methylamino)-4-(4-methylphenyl)butan-2-one
CID 58858482
(4R)-4-amino-5-[4-(diaminomethylideneamino)phenyl]pentanoic acid
CID 66644748
N-[4-[[4-(diaminomethylideneamino)phenyl]methyl]-1,3-thiazol-2-yl]acetamide
CID 71525102
5-amino-3-(methylamino)pentan-2-one;methane
CID 157156675
2-[4-(chloromethyl)phenyl]guanidine
CID 19353569

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-3-(methylamino)-4-oxopentyl]phenyl]guanidine?
The IUPAC name of 2-[4-[(3S)-3-(methylamino)-4-oxopentyl]phenyl]guanidine (CID 131975215) is 2-[4-[(3S)-3-(methylamino)-4-oxopentyl]phenyl]guanidine.
What is the SMILES notation for 2-[4-[(3S)-3-(methylamino)-4-oxopentyl]phenyl]guanidine?
The canonical SMILES for 2-[4-[(3S)-3-(methylamino)-4-oxopentyl]phenyl]guanidine is CN[C@@H](CCc1ccc(N=C(N)N)cc1)C(C)=O.
What is the InChIKey of 2-[4-[(3S)-3-(methylamino)-4-oxopentyl]phenyl]guanidine?
The InChIKey is IJFBPOBPVNSWEC-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H20N4O/c1-9(18)12(16-2)8-5-10-3-6-11(7-4-10)17-13(14)15/h3-4,6-7,12,16H,5,8H2,1-2H3,(H4,14,15,17)/t12-/m0/s1.
What are the key properties of 2-[4-[(3S)-3-(methylamino)-4-oxopentyl]phenyl]guanidine?
2-[4-[(3S)-3-(methylamino)-4-oxopentyl]phenyl]guanidine has a molecular weight of 248.33 g/mol, XLogP of 0.70, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S)-3-(methylamino)-4-oxopentyl]phenyl]guanidine is sourced from PubChem (CID 131975215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).