1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine

C24H40N6O2 — CID 111692500

IUPAC1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C(=O)N2CCNC(=O)C2)cc1)NCCCN(C(C)C)C(C)C
InChIInChI=1S/C24H40N6O2/c1-6-25-24(27-12-7-14-30(18(2)3)19(4)5)28-16-20-8-10-21(11-9-20)23(32)29-15-13-26-22(31)17-29/h8-11,18-19H,6-7,12-17H2,1-5H3,(H,26,31)(H2,25,27,28)
InChIKeyQFXGXLMVQSQBDZ-UHFFFAOYSA-N
MW444.62 g/mol
LogP1.82
Rot. Bonds10

About 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine

1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine (PubChem CID 111692500) has the molecular formula C24H40N6O2 and a molecular weight of 444.62 g/mol. Its IUPAC name is 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
PubChem CID111692500
Molecular FormulaC24H40N6O2
Molecular Weight444.62 g/mol
Exact Mass444.32
IUPAC Name1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C(=O)N2CCNC(=O)C2)cc1)NCCCN(C(C)C)C(C)C
InChIInChI=1S/C24H40N6O2/c1-6-25-24(27-12-7-14-30(18(2)3)19(4)5)28-16-20-8-10-21(11-9-20)23(32)29-15-13-26-22(31)17-29/h8-11,18-19H,6-7,12-17H2,1-5H3,(H,26,31)(H2,25,27,28)
InChIKeyQFXGXLMVQSQBDZ-UHFFFAOYSA-N
XLogP1.82
TPSA89.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

1-ethyl-3-(3-methoxypropyl)-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 110973146
1-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-(2-phenylethyl)guanidine
CID 111135381
1-ethyl-3-(2-ethylbutyl)-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111891008
1-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109473787
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 110997596
1-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135380
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 111390987
1-ethyl-3-(2-ethylhexyl)-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 111127925
1-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111372639
1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 111611582
1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111370294
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111278336

Frequently Asked Questions

What is the IUPAC name of 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine (CID 111692500) is 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(C(=O)N2CCNC(=O)C2)cc1)NCCCN(C(C)C)C(C)C.
What is the InChIKey of 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine?
The InChIKey is QFXGXLMVQSQBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N6O2/c1-6-25-24(27-12-7-14-30(18(2)3)19(4)5)28-16-20-8-10-21(11-9-20)23(32)29-15-13-26-22(31)17-29/h8-11,18-19H,6-7,12-17H2,1-5H3,(H,26,31)(H2,25,27,28).
What are the key properties of 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine?
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine has a molecular weight of 444.62 g/mol, XLogP of 1.82, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111692500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).