4-(3-tert-butyl-5-ethoxy-4-methylphenyl)butan-1-amine;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine

C38H58N8O2 — CID 161246378

IUPAC4-(3-tert-butyl-5-ethoxy-4-methylphenyl)butan-1-amine;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
SMILESCC(C)(C)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2[nH]1.CCOc1cc(CCCCN)cc(C(C)(C)C)c1C
InChIInChI=1S/C21H29N7O.C17H29NO/c1-21(2,3)17-11-15-13-28(20(29)27-18(15)26-17)16-7-5-14(6-8-16)12-24-9-4-10-25-19(22)23;1-6-19-16-12-14(9-7-8-10-18)11-15(13(16)2)17(3,4)5/h5-8,11,13,24H,4,9-10,12H2,1-3H3,(H4,22,23,25)(H,26,27,29);11-12H,6-10,18H2,1-5H3
InChIKeyVARQNZBEZBJDHV-UHFFFAOYSA-N
MW658.94 g/mol
LogP5.74
Rot. Bonds13

About 4-(3-tert-butyl-5-ethoxy-4-methylphenyl)butan-1-amine;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine

4-(3-tert-butyl-5-ethoxy-4-methylphenyl)butan-1-amine;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine (PubChem CID 161246378) has the molecular formula C38H58N8O2 and a molecular weight of 658.94 g/mol. Its IUPAC name is 4-(3-tert-butyl-5-ethoxy-4-methylphenyl)butan-1-amine;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine.

Molecular Properties

Compound Name4-(3-tert-butyl-5-ethoxy-4-methylphenyl)butan-1-amine;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
PubChem CID161246378
Molecular FormulaC38H58N8O2
Molecular Weight658.94 g/mol
Exact Mass658.47
IUPAC Name4-(3-tert-butyl-5-ethoxy-4-methylphenyl)butan-1-amine;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
SMILESCC(C)(C)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2[nH]1.CCOc1cc(CCCCN)cc(C(C)(C)C)c1C
InChIInChI=1S/C21H29N7O.C17H29NO/c1-21(2,3)17-11-15-13-28(20(29)27-18(15)26-17)16-7-5-14(6-8-16)12-24-9-4-10-25-19(22)23;1-6-19-16-12-14(9-7-8-10-18)11-15(13(16)2)17(3,4)5/h5-8,11,13,24H,4,9-10,12H2,1-3H3,(H4,22,23,25)(H,26,27,29);11-12H,6-10,18H2,1-5H3
InChIKeyVARQNZBEZBJDHV-UHFFFAOYSA-N
XLogP5.74
TPSA162.36 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.94
LogP ≤ 55.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 4-(3-tert-butyl-5-ethoxy-4-methylphenyl)butan-1-amine;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?
The IUPAC name of 4-(3-tert-butyl-5-ethoxy-4-methylphenyl)butan-1-amine;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine (CID 161246378) is 4-(3-tert-butyl-5-ethoxy-4-methylphenyl)butan-1-amine;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine.
What is the SMILES notation for 4-(3-tert-butyl-5-ethoxy-4-methylphenyl)butan-1-amine;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?
The canonical SMILES for 4-(3-tert-butyl-5-ethoxy-4-methylphenyl)butan-1-amine;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine is CC(C)(C)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2[nH]1.CCOc1cc(CCCCN)cc(C(C)(C)C)c1C.
What is the InChIKey of 4-(3-tert-butyl-5-ethoxy-4-methylphenyl)butan-1-amine;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?
The InChIKey is VARQNZBEZBJDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O.C17H29NO/c1-21(2,3)17-11-15-13-28(20(29)27-18(15)26-17)16-7-5-14(6-8-16)12-24-9-4-10-25-19(22)23;1-6-19-16-12-14(9-7-8-10-18)11-15(13(16)2)17(3,4)5/h5-8,11,13,24H,4,9-10,12H2,1-3H3,(H4,22,23,25)(H,26,27,29);11-12H,6-10,18H2,1-5H3.
What are the key properties of 4-(3-tert-butyl-5-ethoxy-4-methylphenyl)butan-1-amine;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?
4-(3-tert-butyl-5-ethoxy-4-methylphenyl)butan-1-amine;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine has a molecular weight of 658.94 g/mol, XLogP of 5.74, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butyl-5-ethoxy-4-methylphenyl)butan-1-amine;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine is sourced from PubChem (CID 161246378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).