1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine

C23H42N6 — CID 111330888

IUPAC1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCN1CCCN(C)CC1)NCCN(CC)c1cccc(C)c1
InChIInChI=1S/C23H42N6/c1-5-24-23(25-12-8-15-28-16-9-14-27(4)18-19-28)26-13-17-29(6-2)22-11-7-10-21(3)20-22/h7,10-11,20H,5-6,8-9,12-19H2,1-4H3,(H2,24,25,26)
InChIKeyVUBOMGNWVBPWHA-UHFFFAOYSA-N
MW402.63 g/mol
LogP2.40
Rot. Bonds10

About 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine

1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine (PubChem CID 111330888) has the molecular formula C23H42N6 and a molecular weight of 402.63 g/mol. Its IUPAC name is 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
PubChem CID111330888
Molecular FormulaC23H42N6
Molecular Weight402.63 g/mol
Exact Mass402.35
IUPAC Name1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCN1CCCN(C)CC1)NCCN(CC)c1cccc(C)c1
InChIInChI=1S/C23H42N6/c1-5-24-23(25-12-8-15-28-16-9-14-27(4)18-19-28)26-13-17-29(6-2)22-11-7-10-21(3)20-22/h7,10-11,20H,5-6,8-9,12-19H2,1-4H3,(H2,24,25,26)
InChIKeyVUBOMGNWVBPWHA-UHFFFAOYSA-N
XLogP2.40
TPSA46.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.63
LogP ≤ 52.40
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-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111330779
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111330692
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111330906
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111330905
methyl 5-[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]pentanoate
CID 111330410
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-(2-pyrazol-1-ylethyl)guanidine
CID 111330986
N-[2-[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]ethyl]acetamide
CID 111330894
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111330570
1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-[(3-methylphenyl)methyl]guanidine
CID 111900675
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 111330623
1-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-pentylguanidine;hydroiodide
CID 111129108
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111390095

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine (CID 111330888) is 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine is CCN/C(=N\CCCN1CCCN(C)CC1)NCCN(CC)c1cccc(C)c1.
What is the InChIKey of 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine?
The InChIKey is VUBOMGNWVBPWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N6/c1-5-24-23(25-12-8-15-28-16-9-14-27(4)18-19-28)26-13-17-29(6-2)22-11-7-10-21(3)20-22/h7,10-11,20H,5-6,8-9,12-19H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine?
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine has a molecular weight of 402.63 g/mol, XLogP of 2.40, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine is sourced from PubChem (CID 111330888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).