1-butyl-3-ethyl-1-methyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine

C19H35N7 — CID 111159043

IUPAC1-butyl-3-ethyl-1-methyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
SMILESCCCCN(C)/C(=N/CCCN1CCN(c2ncccn2)CC1)NCC
InChIInChI=1S/C19H35N7/c1-4-6-12-24(3)18(20-5-2)21-11-8-13-25-14-16-26(17-15-25)19-22-9-7-10-23-19/h7,9-10H,4-6,8,11-17H2,1-3H3,(H,20,21)
InChIKeyQIWIDPXVJSHDRW-UHFFFAOYSA-N
MW361.54 g/mol
LogP1.69
Rot. Bonds9

About 1-butyl-3-ethyl-1-methyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine

1-butyl-3-ethyl-1-methyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (PubChem CID 111159043) has the molecular formula C19H35N7 and a molecular weight of 361.54 g/mol. Its IUPAC name is 1-butyl-3-ethyl-1-methyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-butyl-3-ethyl-1-methyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
PubChem CID111159043
Molecular FormulaC19H35N7
Molecular Weight361.54 g/mol
Exact Mass361.30
IUPAC Name1-butyl-3-ethyl-1-methyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
SMILESCCCCN(C)/C(=N/CCCN1CCN(c2ncccn2)CC1)NCC
InChIInChI=1S/C19H35N7/c1-4-6-12-24(3)18(20-5-2)21-11-8-13-25-14-16-26(17-15-25)19-22-9-7-10-23-19/h7,9-10H,4-6,8,11-17H2,1-3H3,(H,20,21)
InChIKeyQIWIDPXVJSHDRW-UHFFFAOYSA-N
XLogP1.69
TPSA59.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.54
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-1-methyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 1-butyl-3-ethyl-1-methyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (CID 111159043) is 1-butyl-3-ethyl-1-methyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-butyl-3-ethyl-1-methyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 1-butyl-3-ethyl-1-methyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is CCCCN(C)/C(=N/CCCN1CCN(c2ncccn2)CC1)NCC.
What is the InChIKey of 1-butyl-3-ethyl-1-methyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
The InChIKey is QIWIDPXVJSHDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N7/c1-4-6-12-24(3)18(20-5-2)21-11-8-13-25-14-16-26(17-15-25)19-22-9-7-10-23-19/h7,9-10H,4-6,8,11-17H2,1-3H3,(H,20,21).
What are the key properties of 1-butyl-3-ethyl-1-methyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?
1-butyl-3-ethyl-1-methyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine has a molecular weight of 361.54 g/mol, XLogP of 1.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethyl-1-methyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111159043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).