1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-(cyclopropylmethyl)-2-methylguanidine

C20H32N4 — CID 111998863

IUPAC1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-(cyclopropylmethyl)-2-methylguanidine
SMILESC/N=C(/NCc1ccccc1CN1CCCCCC1)NCC1CC1
InChIInChI=1S/C20H32N4/c1-21-20(22-14-17-10-11-17)23-15-18-8-4-5-9-19(18)16-24-12-6-2-3-7-13-24/h4-5,8-9,17H,2-3,6-7,10-16H2,1H3,(H2,21,22,23)
InChIKeyZYBCVDFWAMTGGR-UHFFFAOYSA-N
MW328.50 g/mol
LogP3.14
Rot. Bonds6

About 1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-(cyclopropylmethyl)-2-methylguanidine

1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-(cyclopropylmethyl)-2-methylguanidine (PubChem CID 111998863) has the molecular formula C20H32N4 and a molecular weight of 328.50 g/mol. Its IUPAC name is 1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-(cyclopropylmethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-(cyclopropylmethyl)-2-methylguanidine
PubChem CID111998863
Molecular FormulaC20H32N4
Molecular Weight328.50 g/mol
Exact Mass328.26
IUPAC Name1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-(cyclopropylmethyl)-2-methylguanidine
SMILESC/N=C(/NCc1ccccc1CN1CCCCCC1)NCC1CC1
InChIInChI=1S/C20H32N4/c1-21-20(22-14-17-10-11-17)23-15-18-8-4-5-9-19(18)16-24-12-6-2-3-7-13-24/h4-5,8-9,17H,2-3,6-7,10-16H2,1H3,(H2,21,22,23)
InChIKeyZYBCVDFWAMTGGR-UHFFFAOYSA-N
XLogP3.14
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 53.14
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'}

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Related Compounds

1-(cyclopropylmethyl)-2-methyl-3-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111868524
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
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111340516
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111999763
tert-butyl N-[2-[[N'-methyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884936
1-[(2-ethylphenyl)methyl]-3-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine
CID 111635294
2-methyl-1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111940907
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
1-[(1,1-dioxothiolan-3-yl)methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374922

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-(cyclopropylmethyl)-2-methylguanidine?
The IUPAC name of 1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-(cyclopropylmethyl)-2-methylguanidine (CID 111998863) is 1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-(cyclopropylmethyl)-2-methylguanidine.
What is the SMILES notation for 1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-(cyclopropylmethyl)-2-methylguanidine?
The canonical SMILES for 1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-(cyclopropylmethyl)-2-methylguanidine is C/N=C(/NCc1ccccc1CN1CCCCCC1)NCC1CC1.
What is the InChIKey of 1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-(cyclopropylmethyl)-2-methylguanidine?
The InChIKey is ZYBCVDFWAMTGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4/c1-21-20(22-14-17-10-11-17)23-15-18-8-4-5-9-19(18)16-24-12-6-2-3-7-13-24/h4-5,8-9,17H,2-3,6-7,10-16H2,1H3,(H2,21,22,23).
What are the key properties of 1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-(cyclopropylmethyl)-2-methylguanidine?
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-(cyclopropylmethyl)-2-methylguanidine has a molecular weight of 328.50 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-(cyclopropylmethyl)-2-methylguanidine is sourced from PubChem (CID 111998863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).