1-[N'-[3-(dimethylamino)propyl]-N-[N,N'-di(propan-2-yl)carbamimidoyl]carbamimidoyl]-2,3-di(propan-2-yl)guanidine

C20H44N8 — CID 71529808

IUPAC1-[N'-[3-(dimethylamino)propyl]-N-[N,N'-di(propan-2-yl)carbamimidoyl]carbamimidoyl]-2,3-di(propan-2-yl)guanidine
SMILESCC(C)/N=C(/NC(=NCCCN(C)C)N/C(=N/C(C)C)NC(C)C)NC(C)C
InChIInChI=1S/C20H44N8/c1-14(2)22-19(23-15(3)4)26-18(21-12-11-13-28(9)10)27-20(24-16(5)6)25-17(7)8/h14-17H,11-13H2,1-10H3,(H4,21,22,23,24,25,26,27)
InChIKeyILUKLHBGDLUXGL-UHFFFAOYSA-N
MW396.63 g/mol
LogP2.00
Rot. Bonds8

About 1-[N'-[3-(dimethylamino)propyl]-N-[N,N'-di(propan-2-yl)carbamimidoyl]carbamimidoyl]-2,3-di(propan-2-yl)guanidine

1-[N'-[3-(dimethylamino)propyl]-N-[N,N'-di(propan-2-yl)carbamimidoyl]carbamimidoyl]-2,3-di(propan-2-yl)guanidine (PubChem CID 71529808) has the molecular formula C20H44N8 and a molecular weight of 396.63 g/mol. Its IUPAC name is 1-[N'-[3-(dimethylamino)propyl]-N-[N,N'-di(propan-2-yl)carbamimidoyl]carbamimidoyl]-2,3-di(propan-2-yl)guanidine.

Molecular Properties

Compound Name1-[N'-[3-(dimethylamino)propyl]-N-[N,N'-di(propan-2-yl)carbamimidoyl]carbamimidoyl]-2,3-di(propan-2-yl)guanidine
PubChem CID71529808
Molecular FormulaC20H44N8
Molecular Weight396.63 g/mol
Exact Mass396.37
IUPAC Name1-[N'-[3-(dimethylamino)propyl]-N-[N,N'-di(propan-2-yl)carbamimidoyl]carbamimidoyl]-2,3-di(propan-2-yl)guanidine
SMILESCC(C)/N=C(/NC(=NCCCN(C)C)N/C(=N/C(C)C)NC(C)C)NC(C)C
InChIInChI=1S/C20H44N8/c1-14(2)22-19(23-15(3)4)26-18(21-12-11-13-28(9)10)27-20(24-16(5)6)25-17(7)8/h14-17H,11-13H2,1-10H3,(H4,21,22,23,24,25,26,27)
InChIKeyILUKLHBGDLUXGL-UHFFFAOYSA-N
XLogP2.00
TPSA88.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.63
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

1,3-bis[N,N'-di(propan-2-yl)carbamimidoyl]-2-(3-methoxypropyl)guanidine
CID 71511720
1,2,3-tri(propan-2-yl)guanidine
CID 547015
1-[2-[3-[bis(propan-2-ylamino)methylideneamino]propylamino]ethyl]-2,3-di(propan-2-yl)guanidine
CID 176528735
1-(dimethylamino)-2,3-di(propan-2-yl)guanidine
CID 102263494
1-[2-[2-[2-[2-[bis(propan-2-ylamino)methylideneamino]ethylamino]ethylamino]ethylamino]ethyl]-2,3-di(propan-2-yl)guanidine
CID 176539450
1-[2-[2-[2-[bis(propan-2-ylamino)methylideneamino]ethylamino]ethylamino]ethyl]-2,3-di(propan-2-yl)guanidine
CID 176534181
2,3-di(propan-2-yl)-1,1-dipropylguanidine
CID 101420420
1,2-di(propan-2-yl)-3-(N'-propylcarbamimidoyl)guanidine;perchloric acid
CID 71530090
1-amino-2-[4-(dimethylamino)butan-2-yl]-3-propan-2-ylguanidine
CID 104885249
1-[5-(diethylamino)pentan-2-yl]-2-[7-(dimethylamino)heptyl]-3-ethylguanidine;hydroiodide
CID 110998178
1-amino-2-butyl-3-[4-(dimethylamino)butan-2-yl]guanidine
CID 104885244
1-butyl-2-[3-(dimethylamino)propyl]-3-ethylguanidine
CID 111150960

Frequently Asked Questions

What is the IUPAC name of 1-[N'-[3-(dimethylamino)propyl]-N-[N,N'-di(propan-2-yl)carbamimidoyl]carbamimidoyl]-2,3-di(propan-2-yl)guanidine?
The IUPAC name of 1-[N'-[3-(dimethylamino)propyl]-N-[N,N'-di(propan-2-yl)carbamimidoyl]carbamimidoyl]-2,3-di(propan-2-yl)guanidine (CID 71529808) is 1-[N'-[3-(dimethylamino)propyl]-N-[N,N'-di(propan-2-yl)carbamimidoyl]carbamimidoyl]-2,3-di(propan-2-yl)guanidine.
What is the SMILES notation for 1-[N'-[3-(dimethylamino)propyl]-N-[N,N'-di(propan-2-yl)carbamimidoyl]carbamimidoyl]-2,3-di(propan-2-yl)guanidine?
The canonical SMILES for 1-[N'-[3-(dimethylamino)propyl]-N-[N,N'-di(propan-2-yl)carbamimidoyl]carbamimidoyl]-2,3-di(propan-2-yl)guanidine is CC(C)/N=C(/NC(=NCCCN(C)C)N/C(=N/C(C)C)NC(C)C)NC(C)C.
What is the InChIKey of 1-[N'-[3-(dimethylamino)propyl]-N-[N,N'-di(propan-2-yl)carbamimidoyl]carbamimidoyl]-2,3-di(propan-2-yl)guanidine?
The InChIKey is ILUKLHBGDLUXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H44N8/c1-14(2)22-19(23-15(3)4)26-18(21-12-11-13-28(9)10)27-20(24-16(5)6)25-17(7)8/h14-17H,11-13H2,1-10H3,(H4,21,22,23,24,25,26,27).
What are the key properties of 1-[N'-[3-(dimethylamino)propyl]-N-[N,N'-di(propan-2-yl)carbamimidoyl]carbamimidoyl]-2,3-di(propan-2-yl)guanidine?
1-[N'-[3-(dimethylamino)propyl]-N-[N,N'-di(propan-2-yl)carbamimidoyl]carbamimidoyl]-2,3-di(propan-2-yl)guanidine has a molecular weight of 396.63 g/mol, XLogP of 2.00, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N'-[3-(dimethylamino)propyl]-N-[N,N'-di(propan-2-yl)carbamimidoyl]carbamimidoyl]-2,3-di(propan-2-yl)guanidine is sourced from PubChem (CID 71529808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).