3-amino-2-cyano-N'-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(4-phenoxyphenyl)prop-2-enimidamide

C27H34N6O — CID 159107805

IUPAC3-amino-2-cyano-N'-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(4-phenoxyphenyl)prop-2-enimidamide
SMILESCN1CCN(C2CCC(/N=C(\N)C(C#N)=C(N)c3ccc(Oc4ccccc4)cc3)CC2)CC1
InChIInChI=1S/C27H34N6O/c1-32-15-17-33(18-16-32)22-11-9-21(10-12-22)31-27(30)25(19-28)26(29)20-7-13-24(14-8-20)34-23-5-3-2-4-6-23/h2-8,13-14,21-22H,9-12,15-18,29H2,1H3,(H2,30,31)
InChIKeyVLNLXSNXNBOCMW-UHFFFAOYSA-N
MW458.61 g/mol
LogP3.59
Rot. Bonds6

About 3-amino-2-cyano-N'-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(4-phenoxyphenyl)prop-2-enimidamide

3-amino-2-cyano-N'-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(4-phenoxyphenyl)prop-2-enimidamide (PubChem CID 159107805) has the molecular formula C27H34N6O and a molecular weight of 458.61 g/mol. Its IUPAC name is 3-amino-2-cyano-N'-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(4-phenoxyphenyl)prop-2-enimidamide.

Molecular Properties

Compound Name3-amino-2-cyano-N'-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(4-phenoxyphenyl)prop-2-enimidamide
PubChem CID159107805
Molecular FormulaC27H34N6O
Molecular Weight458.61 g/mol
Exact Mass458.28
IUPAC Name3-amino-2-cyano-N'-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(4-phenoxyphenyl)prop-2-enimidamide
SMILESCN1CCN(C2CCC(/N=C(\N)C(C#N)=C(N)c3ccc(Oc4ccccc4)cc3)CC2)CC1
InChIInChI=1S/C27H34N6O/c1-32-15-17-33(18-16-32)22-11-9-21(10-12-22)31-27(30)25(19-28)26(29)20-7-13-24(14-8-20)34-23-5-3-2-4-6-23/h2-8,13-14,21-22H,9-12,15-18,29H2,1H3,(H2,30,31)
InChIKeyVLNLXSNXNBOCMW-UHFFFAOYSA-N
XLogP3.59
TPSA103.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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 3-amino-2-cyano-N'-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(4-phenoxyphenyl)prop-2-enimidamide?
The IUPAC name of 3-amino-2-cyano-N'-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(4-phenoxyphenyl)prop-2-enimidamide (CID 159107805) is 3-amino-2-cyano-N'-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(4-phenoxyphenyl)prop-2-enimidamide.
What is the SMILES notation for 3-amino-2-cyano-N'-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(4-phenoxyphenyl)prop-2-enimidamide?
The canonical SMILES for 3-amino-2-cyano-N'-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(4-phenoxyphenyl)prop-2-enimidamide is CN1CCN(C2CCC(/N=C(\N)C(C#N)=C(N)c3ccc(Oc4ccccc4)cc3)CC2)CC1.
What is the InChIKey of 3-amino-2-cyano-N'-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(4-phenoxyphenyl)prop-2-enimidamide?
The InChIKey is VLNLXSNXNBOCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O/c1-32-15-17-33(18-16-32)22-11-9-21(10-12-22)31-27(30)25(19-28)26(29)20-7-13-24(14-8-20)34-23-5-3-2-4-6-23/h2-8,13-14,21-22H,9-12,15-18,29H2,1H3,(H2,30,31).
What are the key properties of 3-amino-2-cyano-N'-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(4-phenoxyphenyl)prop-2-enimidamide?
3-amino-2-cyano-N'-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(4-phenoxyphenyl)prop-2-enimidamide has a molecular weight of 458.61 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-cyano-N'-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(4-phenoxyphenyl)prop-2-enimidamide is sourced from PubChem (CID 159107805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).