1-(3-butoxypropyl)-3-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine

C24H43N5O — CID 111239391

IUPAC1-(3-butoxypropyl)-3-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCCCOCCCN/C(=N/Cc1ccc(CN2CCCN(C)CC2)cc1)NCC
InChIInChI=1S/C24H43N5O/c1-4-6-18-30-19-7-13-26-24(25-5-2)27-20-22-9-11-23(12-10-22)21-29-15-8-14-28(3)16-17-29/h9-12H,4-8,13-21H2,1-3H3,(H2,25,26,27)
InChIKeyMVEFQRJHNYRKQI-UHFFFAOYSA-N
MW417.64 g/mol
LogP3.09
Rot. Bonds12

About 1-(3-butoxypropyl)-3-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine

1-(3-butoxypropyl)-3-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine (PubChem CID 111239391) has the molecular formula C24H43N5O and a molecular weight of 417.64 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine
PubChem CID111239391
Molecular FormulaC24H43N5O
Molecular Weight417.64 g/mol
Exact Mass417.35
IUPAC Name1-(3-butoxypropyl)-3-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCCCOCCCN/C(=N/Cc1ccc(CN2CCCN(C)CC2)cc1)NCC
InChIInChI=1S/C24H43N5O/c1-4-6-18-30-19-7-13-26-24(25-5-2)27-20-22-9-11-23(12-10-22)21-29-15-8-14-28(3)16-17-29/h9-12H,4-8,13-21H2,1-3H3,(H2,25,26,27)
InChIKeyMVEFQRJHNYRKQI-UHFFFAOYSA-N
XLogP3.09
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.64
LogP ≤ 53.09
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

1-(3-butoxypropyl)-3-ethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111239313
1-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-pentylguanidine
CID 111130008
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111693244
1-ethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-propylguanidine
CID 111226222
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine
CID 111170905
1-ethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111407667
1,3-diethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110915049
1-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-(3-methoxypropyl)guanidine
CID 110973499
1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 110927396
1-(3-butoxypropyl)-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111239897
1-(3-cyclopentyloxypropyl)-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394222
1-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111351158

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-(3-butoxypropyl)-3-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine (CID 111239391) is 1-(3-butoxypropyl)-3-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3-butoxypropyl)-3-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-(3-butoxypropyl)-3-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine is CCCCOCCCN/C(=N/Cc1ccc(CN2CCCN(C)CC2)cc1)NCC.
What is the InChIKey of 1-(3-butoxypropyl)-3-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine?
The InChIKey is MVEFQRJHNYRKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N5O/c1-4-6-18-30-19-7-13-26-24(25-5-2)27-20-22-9-11-23(12-10-22)21-29-15-8-14-28(3)16-17-29/h9-12H,4-8,13-21H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-(3-butoxypropyl)-3-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine?
1-(3-butoxypropyl)-3-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine has a molecular weight of 417.64 g/mol, XLogP of 3.09, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111239391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).