1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide

C24H40IN5 — CID 111994362

IUPAC1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide
SMILESC=CCN1CCC(N/C(=N/C)NCc2ccccc2CN2CCCCCC2)CC1.I
InChIInChI=1S/C24H39N5.HI/c1-3-14-28-17-12-23(13-18-28)27-24(25-2)26-19-21-10-6-7-11-22(21)20-29-15-8-4-5-9-16-29;/h3,6-7,10-11,23H,1,4-5,8-9,12-20H2,2H3,(H2,25,26,27);1H
InChIKeyMIUABNOERSZZTP-UHFFFAOYSA-N
MW525.52 g/mol
LogP4.00
Rot. Bonds7

About 1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide

1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111994362) has the molecular formula C24H40IN5 and a molecular weight of 525.52 g/mol. Its IUPAC name is 1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111994362
Molecular FormulaC24H40IN5
Molecular Weight525.52 g/mol
Exact Mass525.23
IUPAC Name1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide
SMILESC=CCN1CCC(N/C(=N/C)NCc2ccccc2CN2CCCCCC2)CC1.I
InChIInChI=1S/C24H39N5.HI/c1-3-14-28-17-12-23(13-18-28)27-24(25-2)26-19-21-10-6-7-11-22(21)20-29-15-8-4-5-9-16-29;/h3,6-7,10-11,23H,1,4-5,8-9,12-20H2,2H3,(H2,25,26,27);1H
InChIKeyMIUABNOERSZZTP-UHFFFAOYSA-N
XLogP4.00
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.52
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111755326
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111755327
2-[4-[[N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]acetamide;hydroiodide
CID 111990738
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111992168
1-[(4-tert-butylphenyl)methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide
CID 111978291
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide
CID 111994872
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-(cyclopropylmethyl)-2-methylguanidine
CID 111998863
1-(1-benzylpiperidin-4-yl)-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 110985580
1-(1-benzylpiperidin-4-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 110986480
1-tert-butyl-2-methyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110966961
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111375355
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-tert-butyl-2-methylguanidine;hydroiodide
CID 111547186

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide (CID 111994362) is 1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide is C=CCN1CCC(N/C(=N/C)NCc2ccccc2CN2CCCCCC2)CC1.I.
What is the InChIKey of 1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is MIUABNOERSZZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5.HI/c1-3-14-28-17-12-23(13-18-28)27-24(25-2)26-19-21-10-6-7-11-22(21)20-29-15-8-4-5-9-16-29;/h3,6-7,10-11,23H,1,4-5,8-9,12-20H2,2H3,(H2,25,26,27);1H.
What are the key properties of 1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide?
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 525.52 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111994362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).