2-[(4-tert-butylphenyl)methyl]-1,1-diethylguanidine;hydroiodide

C16H28IN3 — CID 111045461

IUPAC2-[(4-tert-butylphenyl)methyl]-1,1-diethylguanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/Cc1ccc(C(C)(C)C)cc1.I
InChIInChI=1S/C16H27N3.HI/c1-6-19(7-2)15(17)18-12-13-8-10-14(11-9-13)16(3,4)5;/h8-11H,6-7,12H2,1-5H3,(H2,17,18);1H
InChIKeyCCGVZRXPNNIFRA-UHFFFAOYSA-N
MW389.33 g/mol
LogP3.76
Rot. Bonds4

About 2-[(4-tert-butylphenyl)methyl]-1,1-diethylguanidine;hydroiodide

2-[(4-tert-butylphenyl)methyl]-1,1-diethylguanidine;hydroiodide (PubChem CID 111045461) has the molecular formula C16H28IN3 and a molecular weight of 389.33 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methyl]-1,1-diethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methyl]-1,1-diethylguanidine;hydroiodide
PubChem CID111045461
Molecular FormulaC16H28IN3
Molecular Weight389.33 g/mol
Exact Mass389.13
IUPAC Name2-[(4-tert-butylphenyl)methyl]-1,1-diethylguanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/Cc1ccc(C(C)(C)C)cc1.I
InChIInChI=1S/C16H27N3.HI/c1-6-19(7-2)15(17)18-12-13-8-10-14(11-9-13)16(3,4)5;/h8-11H,6-7,12H2,1-5H3,(H2,17,18);1H
InChIKeyCCGVZRXPNNIFRA-UHFFFAOYSA-N
XLogP3.76
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chlorophenyl)methyl]-1,1-diethylguanidine;hydroiodide
CID 111022759
1,1-diethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111079356
4-[[[amino(diethylamino)methylidene]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide;hydroiodide
CID 111048573
4-[[[amino(diethylamino)methylidene]amino]methyl]-N-butylbenzamide;hydroiodide
CID 111070789
2-[(6-chloro-3-pyridinyl)methyl]-1,1-diethylguanidine;hydroiodide
CID 111041924
1,1-diethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111053387
1-[4-[[[amino(diethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111067251
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1,1-diethylguanidine
CID 111100929
1,1-diethyl-2-[[4-(2-methoxyphenoxy)phenyl]methyl]guanidine
CID 111808570
1,1-diethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111054014
1,1-diethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111026358
2-[(3-bromophenyl)methyl]-1,1-diethylguanidine
CID 111044516

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methyl]-1,1-diethylguanidine;hydroiodide?
The IUPAC name of 2-[(4-tert-butylphenyl)methyl]-1,1-diethylguanidine;hydroiodide (CID 111045461) is 2-[(4-tert-butylphenyl)methyl]-1,1-diethylguanidine;hydroiodide.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methyl]-1,1-diethylguanidine;hydroiodide?
The canonical SMILES for 2-[(4-tert-butylphenyl)methyl]-1,1-diethylguanidine;hydroiodide is CCN(CC)/C(N)=N/Cc1ccc(C(C)(C)C)cc1.I.
What is the InChIKey of 2-[(4-tert-butylphenyl)methyl]-1,1-diethylguanidine;hydroiodide?
The InChIKey is CCGVZRXPNNIFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3.HI/c1-6-19(7-2)15(17)18-12-13-8-10-14(11-9-13)16(3,4)5;/h8-11H,6-7,12H2,1-5H3,(H2,17,18);1H.
What are the key properties of 2-[(4-tert-butylphenyl)methyl]-1,1-diethylguanidine;hydroiodide?
2-[(4-tert-butylphenyl)methyl]-1,1-diethylguanidine;hydroiodide has a molecular weight of 389.33 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methyl]-1,1-diethylguanidine;hydroiodide is sourced from PubChem (CID 111045461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).