2-[3-[bis(propan-2-ylamino)methylideneamino]propyl]-1,3-di(propan-2-yl)guanidine

C17H38N6 — CID 20762627

IUPAC2-[3-[bis(propan-2-ylamino)methylideneamino]propyl]-1,3-di(propan-2-yl)guanidine
SMILESCC(C)NC(=NCCCN=C(NC(C)C)NC(C)C)NC(C)C
InChIInChI=1S/C17H38N6/c1-12(2)20-16(21-13(3)4)18-10-9-11-19-17(22-14(5)6)23-15(7)8/h12-15H,9-11H2,1-8H3,(H2,18,20,21)(H2,19,22,23)
InChIKeyQVQQABSKZROHMM-UHFFFAOYSA-N
MW326.53 g/mol
LogP2.08
Rot. Bonds8

About 2-[3-[bis(propan-2-ylamino)methylideneamino]propyl]-1,3-di(propan-2-yl)guanidine

2-[3-[bis(propan-2-ylamino)methylideneamino]propyl]-1,3-di(propan-2-yl)guanidine (PubChem CID 20762627) has the molecular formula C17H38N6 and a molecular weight of 326.53 g/mol. Its IUPAC name is 2-[3-[bis(propan-2-ylamino)methylideneamino]propyl]-1,3-di(propan-2-yl)guanidine.

Molecular Properties

Compound Name2-[3-[bis(propan-2-ylamino)methylideneamino]propyl]-1,3-di(propan-2-yl)guanidine
PubChem CID20762627
Molecular FormulaC17H38N6
Molecular Weight326.53 g/mol
Exact Mass326.32
IUPAC Name2-[3-[bis(propan-2-ylamino)methylideneamino]propyl]-1,3-di(propan-2-yl)guanidine
SMILESCC(C)NC(=NCCCN=C(NC(C)C)NC(C)C)NC(C)C
InChIInChI=1S/C17H38N6/c1-12(2)20-16(21-13(3)4)18-10-9-11-19-17(22-14(5)6)23-15(7)8/h12-15H,9-11H2,1-8H3,(H2,18,20,21)(H2,19,22,23)
InChIKeyQVQQABSKZROHMM-UHFFFAOYSA-N
XLogP2.08
TPSA72.84 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.53
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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-[3-[bis(propan-2-ylamino)methylideneamino]propyl]-1,3-di(propan-2-yl)guanidine?
The IUPAC name of 2-[3-[bis(propan-2-ylamino)methylideneamino]propyl]-1,3-di(propan-2-yl)guanidine (CID 20762627) is 2-[3-[bis(propan-2-ylamino)methylideneamino]propyl]-1,3-di(propan-2-yl)guanidine.
What is the SMILES notation for 2-[3-[bis(propan-2-ylamino)methylideneamino]propyl]-1,3-di(propan-2-yl)guanidine?
The canonical SMILES for 2-[3-[bis(propan-2-ylamino)methylideneamino]propyl]-1,3-di(propan-2-yl)guanidine is CC(C)NC(=NCCCN=C(NC(C)C)NC(C)C)NC(C)C.
What is the InChIKey of 2-[3-[bis(propan-2-ylamino)methylideneamino]propyl]-1,3-di(propan-2-yl)guanidine?
The InChIKey is QVQQABSKZROHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H38N6/c1-12(2)20-16(21-13(3)4)18-10-9-11-19-17(22-14(5)6)23-15(7)8/h12-15H,9-11H2,1-8H3,(H2,18,20,21)(H2,19,22,23).
What are the key properties of 2-[3-[bis(propan-2-ylamino)methylideneamino]propyl]-1,3-di(propan-2-yl)guanidine?
2-[3-[bis(propan-2-ylamino)methylideneamino]propyl]-1,3-di(propan-2-yl)guanidine has a molecular weight of 326.53 g/mol, XLogP of 2.08, 8 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[bis(propan-2-ylamino)methylideneamino]propyl]-1,3-di(propan-2-yl)guanidine is sourced from PubChem (CID 20762627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).