1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-prop-2-enylguanidine

C14H29N5 — CID 136926048

IUPAC1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N/CCN1CCCN(C)CC1)NCC
InChIInChI=1S/C14H29N5/c1-4-7-16-14(15-5-2)17-8-11-19-10-6-9-18(3)12-13-19/h4H,1,5-13H2,2-3H3,(H2,15,16,17)
InChIKeySBLXAYDAWGNESX-UHFFFAOYSA-N
MW267.42 g/mol
LogP0.37
Rot. Bonds6

About 1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-prop-2-enylguanidine

1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-prop-2-enylguanidine (PubChem CID 136926048) has the molecular formula C14H29N5 and a molecular weight of 267.42 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-prop-2-enylguanidine
PubChem CID136926048
Molecular FormulaC14H29N5
Molecular Weight267.42 g/mol
Exact Mass267.24
IUPAC Name1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N/CCN1CCCN(C)CC1)NCC
InChIInChI=1S/C14H29N5/c1-4-7-16-14(15-5-2)17-8-11-19-10-6-9-18(3)12-13-19/h4H,1,5-13H2,2-3H3,(H2,15,16,17)
InChIKeySBLXAYDAWGNESX-UHFFFAOYSA-N
XLogP0.37
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 136926212
2-[2-(4-benzylpiperazin-1-yl)ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 136925847
1-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-pentylguanidine;hydroiodide
CID 111129108
1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(5-methylhexan-2-yl)guanidine
CID 111204092
tert-butyl N-[2-[[N-ethyl-N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate
CID 111884809
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111653214
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111209199
1-tert-butyl-3-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 110965667
1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111236764
1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111351112
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111324775
1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530736

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-prop-2-enylguanidine?
The IUPAC name of 1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-prop-2-enylguanidine (CID 136926048) is 1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-prop-2-enylguanidine.
What is the SMILES notation for 1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-prop-2-enylguanidine?
The canonical SMILES for 1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-prop-2-enylguanidine is C=CCN/C(=N/CCN1CCCN(C)CC1)NCC.
What is the InChIKey of 1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-prop-2-enylguanidine?
The InChIKey is SBLXAYDAWGNESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N5/c1-4-7-16-14(15-5-2)17-8-11-19-10-6-9-18(3)12-13-19/h4H,1,5-13H2,2-3H3,(H2,15,16,17).
What are the key properties of 1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-prop-2-enylguanidine?
1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-prop-2-enylguanidine has a molecular weight of 267.42 g/mol, XLogP of 0.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-prop-2-enylguanidine is sourced from PubChem (CID 136926048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).