1-[3-(N-ethylanilino)propyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine

C21H39N5 — CID 111389929

IUPAC1-[3-(N-ethylanilino)propyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
SMILESCCN(CCCN/C(=N/C)NCCCCN(C)C(C)C)c1ccccc1
InChIInChI=1S/C21H39N5/c1-6-26(20-13-8-7-9-14-20)18-12-16-24-21(22-4)23-15-10-11-17-25(5)19(2)3/h7-9,13-14,19H,6,10-12,15-18H2,1-5H3,(H2,22,23,24)
InChIKeyNDUYZKQTRQSBSW-UHFFFAOYSA-N
MW361.58 g/mol
LogP3.19
Rot. Bonds12

About 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine

1-[3-(N-ethylanilino)propyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine (PubChem CID 111389929) has the molecular formula C21H39N5 and a molecular weight of 361.58 g/mol. Its IUPAC name is 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine.

Molecular Properties

Compound Name1-[3-(N-ethylanilino)propyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
PubChem CID111389929
Molecular FormulaC21H39N5
Molecular Weight361.58 g/mol
Exact Mass361.32
IUPAC Name1-[3-(N-ethylanilino)propyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
SMILESCCN(CCCN/C(=N/C)NCCCCN(C)C(C)C)c1ccccc1
InChIInChI=1S/C21H39N5/c1-6-26(20-13-8-7-9-14-20)18-12-16-24-21(22-4)23-15-10-11-17-25(5)19(2)3/h7-9,13-14,19H,6,10-12,15-18H2,1-5H3,(H2,22,23,24)
InChIKeyNDUYZKQTRQSBSW-UHFFFAOYSA-N
XLogP3.19
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.58
LogP ≤ 53.19
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-ethyl-3-[3-(N-ethylanilino)propyl]-2-methylguanidine
CID 111390105
1-[3-(N-ethylanilino)propyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110942288
N-[2-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111390290
1-[3-(N-ethylanilino)propyl]-2,3-dimethylguanidine;hydroiodide
CID 110919333
methyl 3-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate
CID 111390285
1-[3-(N-ethylanilino)propyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine
CID 111390073
1-[3-(N-ethylanilino)propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111390055
1-benzyl-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
CID 110954845
1-[3-(N-ethylanilino)propyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111389852
methyl 6-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111390152
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111390373
2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110950133

Frequently Asked Questions

What is the IUPAC name of 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine?
The IUPAC name of 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine (CID 111389929) is 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine.
What is the SMILES notation for 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine?
The canonical SMILES for 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine is CCN(CCCN/C(=N/C)NCCCCN(C)C(C)C)c1ccccc1.
What is the InChIKey of 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine?
The InChIKey is NDUYZKQTRQSBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N5/c1-6-26(20-13-8-7-9-14-20)18-12-16-24-21(22-4)23-15-10-11-17-25(5)19(2)3/h7-9,13-14,19H,6,10-12,15-18H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine?
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine has a molecular weight of 361.58 g/mol, XLogP of 3.19, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine is sourced from PubChem (CID 111389929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).