1-(cyclopropylmethyl)-2-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide

C17H29IN4 — CID 111867535

IUPAC1-(cyclopropylmethyl)-2-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CN(C)C)cc1)NCC1CC1.I
InChIInChI=1S/C17H28N4.HI/c1-4-18-17(19-11-14-5-6-14)20-12-15-7-9-16(10-8-15)13-21(2)3;/h7-10,14H,4-6,11-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyMWAIGRMFTKNVTP-UHFFFAOYSA-N
MW416.35 g/mol
LogP2.83
Rot. Bonds7

About 1-(cyclopropylmethyl)-2-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide

1-(cyclopropylmethyl)-2-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111867535) has the molecular formula C17H29IN4 and a molecular weight of 416.35 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-2-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-2-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
PubChem CID111867535
Molecular FormulaC17H29IN4
Molecular Weight416.35 g/mol
Exact Mass416.14
IUPAC Name1-(cyclopropylmethyl)-2-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CN(C)C)cc1)NCC1CC1.I
InChIInChI=1S/C17H28N4.HI/c1-4-18-17(19-11-14-5-6-14)20-12-15-7-9-16(10-8-15)13-21(2)3;/h7-10,14H,4-6,11-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyMWAIGRMFTKNVTP-UHFFFAOYSA-N
XLogP2.83
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-(cyclopropylmethyl)-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111870241
4-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111870648
1-(cyclopropylmethyl)-2-[[4-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111870307
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136489
1-(cyclopropylmethyl)-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111867923
1-(cyclopropylmethyl)-3-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111870312
1-(cyclopropylmethyl)-3-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111870718
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111128268
1-(cyclopropylmethyl)-2-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
CID 111868897
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978892
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111232284
1-(cyclopropylmethyl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 111845716

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-2-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-(cyclopropylmethyl)-2-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide (CID 111867535) is 1-(cyclopropylmethyl)-2-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-(cyclopropylmethyl)-2-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-(cyclopropylmethyl)-2-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccc(CN(C)C)cc1)NCC1CC1.I.
What is the InChIKey of 1-(cyclopropylmethyl)-2-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is MWAIGRMFTKNVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4.HI/c1-4-18-17(19-11-14-5-6-14)20-12-15-7-9-16(10-8-15)13-21(2)3;/h7-10,14H,4-6,11-13H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-(cyclopropylmethyl)-2-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide?
1-(cyclopropylmethyl)-2-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 416.35 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-2-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111867535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).