2-[(4S)-6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]guanidine

C12H26N4O — CID 58787809

IUPAC2-[(4S)-6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]guanidine
SMILESCC(C)N[C@@H](CCCN=C(N)N)C(=O)C(C)C
InChIInChI=1S/C12H26N4O/c1-8(2)11(17)10(16-9(3)4)6-5-7-15-12(13)14/h8-10,16H,5-7H2,1-4H3,(H4,13,14,15)/t10-/m0/s1
InChIKeyKURPRZSFUCTBIV-JTQLQIEISA-N
MW242.37 g/mol
LogP0.63
Rot. Bonds8

About 2-[(4S)-6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]guanidine

2-[(4S)-6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]guanidine (PubChem CID 58787809) has the molecular formula C12H26N4O and a molecular weight of 242.37 g/mol. Its IUPAC name is 2-[(4S)-6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]guanidine.

Molecular Properties

Compound Name2-[(4S)-6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]guanidine
PubChem CID58787809
Molecular FormulaC12H26N4O
Molecular Weight242.37 g/mol
Exact Mass242.21
IUPAC Name2-[(4S)-6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]guanidine
SMILESCC(C)N[C@@H](CCCN=C(N)N)C(=O)C(C)C
InChIInChI=1S/C12H26N4O/c1-8(2)11(17)10(16-9(3)4)6-5-7-15-12(13)14/h8-10,16H,5-7H2,1-4H3,(H4,13,14,15)/t10-/m0/s1
InChIKeyKURPRZSFUCTBIV-JTQLQIEISA-N
XLogP0.63
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 50.63
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]guanidine?
The IUPAC name of 2-[(4S)-6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]guanidine (CID 58787809) is 2-[(4S)-6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]guanidine.
What is the SMILES notation for 2-[(4S)-6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]guanidine?
The canonical SMILES for 2-[(4S)-6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]guanidine is CC(C)N[C@@H](CCCN=C(N)N)C(=O)C(C)C.
What is the InChIKey of 2-[(4S)-6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]guanidine?
The InChIKey is KURPRZSFUCTBIV-JTQLQIEISA-N. The full InChI is InChI=1S/C12H26N4O/c1-8(2)11(17)10(16-9(3)4)6-5-7-15-12(13)14/h8-10,16H,5-7H2,1-4H3,(H4,13,14,15)/t10-/m0/s1.
What are the key properties of 2-[(4S)-6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]guanidine?
2-[(4S)-6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]guanidine has a molecular weight of 242.37 g/mol, XLogP of 0.63, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-6-methyl-5-oxo-4-(propan-2-ylamino)heptyl]guanidine is sourced from PubChem (CID 58787809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).