1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine

C19H31N5 — CID 111869208

IUPAC1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine
SMILESC/N=C(/NCCN1CCN(Cc2ccccc2)CC1)NCC1CC1
InChIInChI=1S/C19H31N5/c1-20-19(22-15-17-7-8-17)21-9-10-23-11-13-24(14-12-23)16-18-5-3-2-4-6-18/h2-6,17H,7-16H2,1H3,(H2,20,21,22)
InChIKeyNUOUQTXLCIMDCN-UHFFFAOYSA-N
MW329.49 g/mol
LogP1.38
Rot. Bonds7

About 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine

1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine (PubChem CID 111869208) has the molecular formula C19H31N5 and a molecular weight of 329.49 g/mol. Its IUPAC name is 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine
PubChem CID111869208
Molecular FormulaC19H31N5
Molecular Weight329.49 g/mol
Exact Mass329.26
IUPAC Name1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine
SMILESC/N=C(/NCCN1CCN(Cc2ccccc2)CC1)NCC1CC1
InChIInChI=1S/C19H31N5/c1-20-19(22-15-17-7-8-17)21-9-10-23-11-13-24(14-12-23)16-18-5-3-2-4-6-18/h2-6,17H,7-16H2,1H3,(H2,20,21,22)
InChIKeyNUOUQTXLCIMDCN-UHFFFAOYSA-N
XLogP1.38
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 51.38
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'}

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Related Compounds

1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-butyl-2-methylguanidine;hydroiodide
CID 111152085
1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109474461
tert-butyl N-[3-[[N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886823
1-(cyclopropylmethyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylguanidine
CID 111869718
1-[4-(4-benzylpiperazin-1-yl)butyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415768
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine
CID 111582960
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 110985940
1-(cyclopropylmethyl)-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111869271
1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111139567
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111221812
1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111354304
1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111315256

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine?
The IUPAC name of 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine (CID 111869208) is 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine?
The canonical SMILES for 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine is C/N=C(/NCCN1CCN(Cc2ccccc2)CC1)NCC1CC1.
What is the InChIKey of 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine?
The InChIKey is NUOUQTXLCIMDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5/c1-20-19(22-15-17-7-8-17)21-9-10-23-11-13-24(14-12-23)16-18-5-3-2-4-6-18/h2-6,17H,7-16H2,1H3,(H2,20,21,22).
What are the key properties of 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine?
1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine has a molecular weight of 329.49 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine is sourced from PubChem (CID 111869208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).