2-ethenyl-1-[4-methyl-3-[(3R)-1-propylpyrrolidin-3-yl]oxycyclohexa-2,4-dien-1-ylidene]-3-[3-(1-nitrosoethyl)phenyl]guanidine

C25H33N5O2 — CID 173479637

IUPAC2-ethenyl-1-[4-methyl-3-[(3R)-1-propylpyrrolidin-3-yl]oxycyclohexa-2,4-dien-1-ylidene]-3-[3-(1-nitrosoethyl)phenyl]guanidine
SMILESC=C/N=C(\N=C1C=C(O[C@@H]2CCN(CCC)C2)C(C)=CC1)Nc1cccc(C(C)N=O)c1
InChIInChI=1S/C25H33N5O2/c1-5-13-30-14-12-23(17-30)32-24-16-22(11-10-18(24)3)28-25(26-6-2)27-21-9-7-8-20(15-21)19(4)29-31/h6-10,15-16,19,23H,2,5,11-14,17H2,1,3-4H3,(H,26,27)/t19?,23-/m1/s1
InChIKeyGGYIAWOTBCXVFR-LEQGEALCSA-N
MW435.57 g/mol
LogP5.60
Rot. Bonds8

About 2-ethenyl-1-[4-methyl-3-[(3R)-1-propylpyrrolidin-3-yl]oxycyclohexa-2,4-dien-1-ylidene]-3-[3-(1-nitrosoethyl)phenyl]guanidine

2-ethenyl-1-[4-methyl-3-[(3R)-1-propylpyrrolidin-3-yl]oxycyclohexa-2,4-dien-1-ylidene]-3-[3-(1-nitrosoethyl)phenyl]guanidine (PubChem CID 173479637) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 2-ethenyl-1-[4-methyl-3-[(3R)-1-propylpyrrolidin-3-yl]oxycyclohexa-2,4-dien-1-ylidene]-3-[3-(1-nitrosoethyl)phenyl]guanidine.

Molecular Properties

Compound Name2-ethenyl-1-[4-methyl-3-[(3R)-1-propylpyrrolidin-3-yl]oxycyclohexa-2,4-dien-1-ylidene]-3-[3-(1-nitrosoethyl)phenyl]guanidine
PubChem CID173479637
Molecular FormulaC25H33N5O2
Molecular Weight435.57 g/mol
Exact Mass435.26
IUPAC Name2-ethenyl-1-[4-methyl-3-[(3R)-1-propylpyrrolidin-3-yl]oxycyclohexa-2,4-dien-1-ylidene]-3-[3-(1-nitrosoethyl)phenyl]guanidine
SMILESC=C/N=C(\N=C1C=C(O[C@@H]2CCN(CCC)C2)C(C)=CC1)Nc1cccc(C(C)N=O)c1
InChIInChI=1S/C25H33N5O2/c1-5-13-30-14-12-23(17-30)32-24-16-22(11-10-18(24)3)28-25(26-6-2)27-21-9-7-8-20(15-21)19(4)29-31/h6-10,15-16,19,23H,2,5,11-14,17H2,1,3-4H3,(H,26,27)/t19?,23-/m1/s1
InChIKeyGGYIAWOTBCXVFR-LEQGEALCSA-N
XLogP5.60
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(17E)-15,19-dimethyl-12-morpholin-4-yl-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9(28),10,12,17,22,25-decaene;molecular hydrogen
CID 143464432
(4E,7E,12E)-8-ethenyl-N-ethyl-5,15-dimethyl-6-methylidene-9-oxa-2,4,15-triazabicyclo[15.3.1]henicosa-1(20),4,7,12,17(21),18-hexaen-3-imine;molecular hydrogen;propane
CID 171081189
1-[4-(Dimethylamino)-2-ethoxybutyl]-2-methyl-3-[1-(3-pyrrolidin-1-ylphenyl)ethyl]guanidine
CID 109646285
(17E)-15,19-dimethyl-12-morpholin-4-yl-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9(28),10,12,17,22,25-decaene
CID 143464433
(4E,7E,12E)-8-ethenyl-N-ethyl-5,15-dimethyl-6-methylidene-9-oxa-2,4,15-triazabicyclo[15.3.1]henicosa-1(20),4,7,12,17(21),18-hexaen-3-imine
CID 171081190

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-1-[4-methyl-3-[(3R)-1-propylpyrrolidin-3-yl]oxycyclohexa-2,4-dien-1-ylidene]-3-[3-(1-nitrosoethyl)phenyl]guanidine?
The IUPAC name of 2-ethenyl-1-[4-methyl-3-[(3R)-1-propylpyrrolidin-3-yl]oxycyclohexa-2,4-dien-1-ylidene]-3-[3-(1-nitrosoethyl)phenyl]guanidine (CID 173479637) is 2-ethenyl-1-[4-methyl-3-[(3R)-1-propylpyrrolidin-3-yl]oxycyclohexa-2,4-dien-1-ylidene]-3-[3-(1-nitrosoethyl)phenyl]guanidine.
What is the SMILES notation for 2-ethenyl-1-[4-methyl-3-[(3R)-1-propylpyrrolidin-3-yl]oxycyclohexa-2,4-dien-1-ylidene]-3-[3-(1-nitrosoethyl)phenyl]guanidine?
The canonical SMILES for 2-ethenyl-1-[4-methyl-3-[(3R)-1-propylpyrrolidin-3-yl]oxycyclohexa-2,4-dien-1-ylidene]-3-[3-(1-nitrosoethyl)phenyl]guanidine is C=C/N=C(\N=C1C=C(O[C@@H]2CCN(CCC)C2)C(C)=CC1)Nc1cccc(C(C)N=O)c1.
What is the InChIKey of 2-ethenyl-1-[4-methyl-3-[(3R)-1-propylpyrrolidin-3-yl]oxycyclohexa-2,4-dien-1-ylidene]-3-[3-(1-nitrosoethyl)phenyl]guanidine?
The InChIKey is GGYIAWOTBCXVFR-LEQGEALCSA-N. The full InChI is InChI=1S/C25H33N5O2/c1-5-13-30-14-12-23(17-30)32-24-16-22(11-10-18(24)3)28-25(26-6-2)27-21-9-7-8-20(15-21)19(4)29-31/h6-10,15-16,19,23H,2,5,11-14,17H2,1,3-4H3,(H,26,27)/t19?,23-/m1/s1.
What are the key properties of 2-ethenyl-1-[4-methyl-3-[(3R)-1-propylpyrrolidin-3-yl]oxycyclohexa-2,4-dien-1-ylidene]-3-[3-(1-nitrosoethyl)phenyl]guanidine?
2-ethenyl-1-[4-methyl-3-[(3R)-1-propylpyrrolidin-3-yl]oxycyclohexa-2,4-dien-1-ylidene]-3-[3-(1-nitrosoethyl)phenyl]guanidine has a molecular weight of 435.57 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-1-[4-methyl-3-[(3R)-1-propylpyrrolidin-3-yl]oxycyclohexa-2,4-dien-1-ylidene]-3-[3-(1-nitrosoethyl)phenyl]guanidine is sourced from PubChem (CID 173479637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).