1-[2-(diethylamino)-4-methylpentyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine

C21H44N4O2 — CID 111643198

IUPAC1-[2-(diethylamino)-4-methylpentyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESCCN(CC)C(CN/C(=N\C)NCCCOCC1CCOCC1)CC(C)C
InChIInChI=1S/C21H44N4O2/c1-6-25(7-2)20(15-18(3)4)16-24-21(22-5)23-11-8-12-27-17-19-9-13-26-14-10-19/h18-20H,6-17H2,1-5H3,(H2,22,23,24)
InChIKeyMZBZSZCAFBCOER-UHFFFAOYSA-N
MW384.61 g/mol
LogP2.74
Rot. Bonds13

About 1-[2-(diethylamino)-4-methylpentyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine

1-[2-(diethylamino)-4-methylpentyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine (PubChem CID 111643198) has the molecular formula C21H44N4O2 and a molecular weight of 384.61 g/mol. Its IUPAC name is 1-[2-(diethylamino)-4-methylpentyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(diethylamino)-4-methylpentyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
PubChem CID111643198
Molecular FormulaC21H44N4O2
Molecular Weight384.61 g/mol
Exact Mass384.35
IUPAC Name1-[2-(diethylamino)-4-methylpentyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESCCN(CC)C(CN/C(=N\C)NCCCOCC1CCOCC1)CC(C)C
InChIInChI=1S/C21H44N4O2/c1-6-25(7-2)20(15-18(3)4)16-24-21(22-5)23-11-8-12-27-17-19-9-13-26-14-10-19/h18-20H,6-17H2,1-5H3,(H2,22,23,24)
InChIKeyMZBZSZCAFBCOER-UHFFFAOYSA-N
XLogP2.74
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.61
LogP ≤ 52.74
H-Bond Donors ≤ 52
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

2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642768
1-[2-(diethylamino)-4-methylpentyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110976594
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644393
1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111643286
2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642764
2-methyl-1-(5-methylhexan-2-yl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111773344
1-(2-butoxyethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644024
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642794
1-[3-(dimethylamino)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643659
2-methyl-1-[2-(N-methylanilino)propyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644531
N-butan-2-yl-3-[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111643169
2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644041

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)-4-methylpentyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-[2-(diethylamino)-4-methylpentyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine (CID 111643198) is 1-[2-(diethylamino)-4-methylpentyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-[2-(diethylamino)-4-methylpentyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-[2-(diethylamino)-4-methylpentyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine is CCN(CC)C(CN/C(=N\C)NCCCOCC1CCOCC1)CC(C)C.
What is the InChIKey of 1-[2-(diethylamino)-4-methylpentyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The InChIKey is MZBZSZCAFBCOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44N4O2/c1-6-25(7-2)20(15-18(3)4)16-24-21(22-5)23-11-8-12-27-17-19-9-13-26-14-10-19/h18-20H,6-17H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-[2-(diethylamino)-4-methylpentyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
1-[2-(diethylamino)-4-methylpentyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine has a molecular weight of 384.61 g/mol, XLogP of 2.74, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)-4-methylpentyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111643198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).