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

C22H39N5 — CID 111130008

IUPAC1-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-pentylguanidine
SMILESCCCCCN/C(=N/Cc1ccc(CN2CCCN(C)CC2)cc1)NCC
InChIInChI=1S/C22H39N5/c1-4-6-7-13-24-22(23-5-2)25-18-20-9-11-21(12-10-20)19-27-15-8-14-26(3)16-17-27/h9-12H,4-8,13-19H2,1-3H3,(H2,23,24,25)
InChIKeyQJPMBEMLMQHZSL-UHFFFAOYSA-N
MW373.59 g/mol
LogP3.07
Rot. Bonds9

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

1-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-pentylguanidine (PubChem CID 111130008) has the molecular formula C22H39N5 and a molecular weight of 373.59 g/mol. Its IUPAC name is 1-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-pentylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-pentylguanidine
PubChem CID111130008
Molecular FormulaC22H39N5
Molecular Weight373.59 g/mol
Exact Mass373.32
IUPAC Name1-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-pentylguanidine
SMILESCCCCCN/C(=N/Cc1ccc(CN2CCCN(C)CC2)cc1)NCC
InChIInChI=1S/C22H39N5/c1-4-6-7-13-24-22(23-5-2)25-18-20-9-11-21(12-10-20)19-27-15-8-14-26(3)16-17-27/h9-12H,4-8,13-19H2,1-3H3,(H2,23,24,25)
InChIKeyQJPMBEMLMQHZSL-UHFFFAOYSA-N
XLogP3.07
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.59
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine
CID 111239391
1-ethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-propylguanidine
CID 111226222
1-(3-butoxypropyl)-3-ethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111239313
1,3-diethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110915049
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine
CID 111170905
1-ethyl-3-hexyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111161915
1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-pentylguanidine;hydroiodide
CID 111130155
1-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111351158
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111233106
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111396452
1-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-pentylguanidine;hydroiodide
CID 111129108
1-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929886

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-pentylguanidine?
The IUPAC name of 1-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-pentylguanidine (CID 111130008) is 1-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-pentylguanidine.
What is the SMILES notation for 1-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-pentylguanidine?
The canonical SMILES for 1-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-pentylguanidine is CCCCCN/C(=N/Cc1ccc(CN2CCCN(C)CC2)cc1)NCC.
What is the InChIKey of 1-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-pentylguanidine?
The InChIKey is QJPMBEMLMQHZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5/c1-4-6-7-13-24-22(23-5-2)25-18-20-9-11-21(12-10-20)19-27-15-8-14-26(3)16-17-27/h9-12H,4-8,13-19H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-pentylguanidine?
1-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-pentylguanidine has a molecular weight of 373.59 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-pentylguanidine is sourced from PubChem (CID 111130008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).